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PUBCHEM-ZINC04750604

 MMsINC code: MMs03165983
Type: Neutral
Formula: C15H17ClN2O3S3
SMILES:   Clc1sc(S(=O)(=O)N2CCN(CC2)C(=O)c2sc(cc2)CC)cc1
InChI:   InChI=1/C15H17ClN2O3S3/c1-2-11-3-4-12(22-11)15(19)17-7-9-18(10-8-17)24(20,21)14-6-5-13(16)23-14/h3-6H,2,7-10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.7482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.963 g/mol  logS: -4.61415  SlogP: 3.17207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0797174  Sterimol/B1: 3.4948  Sterimol/B2: 4.08613  Sterimol/B3: 4.12255
  Sterimol/B4: 7.38121  Sterimol/L: 16.55 
 
 Surface and Volume Properties
  Accessible surface: 611.13  Positive charged surface: 305.675  Negative charged surface: 305.455  Volume: 332
  Hydrophobic surface: 499.395  Hydrophilic surface: 111.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.