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IBS-ZINC02316394

 MMsINC code: MMs01830727
Type: Neutral
Formula: C17H12Cl2N4O3S3
SMILES:   Clc1cc(Cl)ccc1C(=O)NC(=S)Nc1ccc(S(=O)(=O)Nc2sccn2)cc1
InChI:   InChI=1/C17H12Cl2N4O3S3/c18-10-1-6-13(14(19)9-10)15(24)22-16(27)21-11-2-4-12(5-3-11)29(25,26)23-17-20-7-8-28-17/h1-9H,(H,20,23)(H2,21,22,24,27)

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Potential Energy
Epot(MMFF94)=122.108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 487.412 g/mol  logS: -7.42015  SlogP: 4.3775  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0248673  Sterimol/B1: 2.70228  Sterimol/B2: 3.85228  Sterimol/B3: 3.96274
  Sterimol/B4: 6.28958  Sterimol/L: 20.4693 
 
 Surface and Volume Properties
  Accessible surface: 671.418  Positive charged surface: 279.483  Negative charged surface: 391.935  Volume: 370.875
  Hydrophobic surface: 459.344  Hydrophilic surface: 212.074
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.