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IBS-ZINC02419404

 MMsINC code: MMs01857898
Type: Neutral
Formula: C27H29N5O3S2
SMILES:   S1\C(=C\c2cn(nc2-c2cc(S(=O)(=O)N(C)C)ccc2)-c2ccccc2)\C(=O)N=
C1N1CC(CCC1)C
InChI:   InChI=1/C27H29N5O3S2/c1-19-9-8-14-31(17-19)27-28-26(33)24(36-27)16-21-18-32(22-11-5-4-6-12-22)29-25(21)20-10-7-13-23(15-20)37(34,35)30(2)3/h4-7,10-13,15-16,18-19H,8-9,14,17H2,1-3H3/b24-16-/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 535.693 g/mol  logS: -6.49801  SlogP: 4.4918  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0482167  Sterimol/B1: 2.71133  Sterimol/B2: 3.77419  Sterimol/B3: 5.0578
  Sterimol/B4: 11.666  Sterimol/L: 20.3475 
 
 Surface and Volume Properties
  Accessible surface: 842.866  Positive charged surface: 518.561  Negative charged surface: 324.306  Volume: 493.25
  Hydrophobic surface: 640.915  Hydrophilic surface: 201.951
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.