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IBS-ZINC02316566

 MMsINC code: MMs01830764
Type: Neutral
Formula: C17H13ClN4O3S3
SMILES:   Clc1ccc(cc1)C(=O)NC(=S)Nc1ccc(S(=O)(=O)Nc2sccn2)cc1
InChI:   InChI=1/C17H13ClN4O3S3/c18-12-3-1-11(2-4-12)15(23)21-16(26)20-13-5-7-14(8-6-13)28(24,25)22-17-19-9-10-27-17/h1-10H,(H,19,22)(H2,20,21,23,26)

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Potential Energy
Epot(MMFF94)=119.026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.967 g/mol  logS: -6.68586  SlogP: 3.7241  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0218102  Sterimol/B1: 3.05225  Sterimol/B2: 3.73901  Sterimol/B3: 4.06806
  Sterimol/B4: 6.11202  Sterimol/L: 20.5736 
 
 Surface and Volume Properties
  Accessible surface: 652.397  Positive charged surface: 291.618  Negative charged surface: 360.779  Volume: 358.75
  Hydrophobic surface: 431.069  Hydrophilic surface: 221.328
 
 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.