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ENAMINE-ZINC03181573

MMsINC code: MMs01297824

Type: Ionized
Formula: C26H23N6O5S2-
SMILES:   S(=O)(=O)(N1c2c(CC1C)cccc2)c1cc(ccc1)C(=O)Nc1nc(Nc2ccc(S(=O)
([O-])=[NH])cc2)ccn1
InChI:   InChI=1/C26H24N6O5S2/c1-17-15-18-5-2-3-8-23(18)32(17)39(36,37)22-7-4-6-19(16-22)25(33)31-26-28-14-13-24(30-26)29-20-9-11-21(12-10-20)38(27,34)35/h2-14,16-17H,15H2,1H3,(H4,27,28,29,30,31,33,34,35)/p-1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=54.8862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 563.639 g/mol  logS: -7.29055  SlogP: 3.58397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.048309  Sterimol/B1: 4.57953  Sterimol/B2: 4.72458  Sterimol/B3: 4.83852
  Sterimol/B4: 8.41733  Sterimol/L: 19.6038 
 
 Surface and Volume Properties
  Accessible surface: 824.095  Positive charged surface: 426.398  Negative charged surface: 397.697  Volume: 485.25
  Hydrophobic surface: 551.956  Hydrophilic surface: 272.139
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 3  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0

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Parent related molecule:


MMs01297823
ENAMINE-ZINC03181573