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PUBCHEM-ZINC01066341

 MMsINC code: MMs02763392
Type: Neutral
Formula: C21H29N3O5S2
SMILES:   S(=O)(=O)(N(CC)CC)c1ccc(NC(=O)C(N(S(=O)(=O)C)c2ccc(cc2)C)C)c
c1
InChI:   InChI=1/C21H29N3O5S2/c1-6-23(7-2)31(28,29)20-14-10-18(11-15-20)22-21(25)17(4)24(30(5,26)27)19-12-8-16(3)9-13-19/h8-15,17H,6-7H2,1-5H3,(H,22,25)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.8218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.611 g/mol  logS: -4.66398  SlogP: 2.81872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114679  Sterimol/B1: 2.51502  Sterimol/B2: 5.35409  Sterimol/B3: 5.98176
  Sterimol/B4: 6.54731  Sterimol/L: 17.6103 
 
 Surface and Volume Properties
  Accessible surface: 731.295  Positive charged surface: 423.333  Negative charged surface: 307.963  Volume: 426.125
  Hydrophobic surface: 541.461  Hydrophilic surface: 189.834
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.