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IBS-ZINC02316299

 MMsINC code: MMs01830709
Type: Neutral
Formula: C18H15ClN4O3S3
SMILES:   Clc1ccc(cc1)CC(=O)NC(=S)Nc1ccc(S(=O)(=O)Nc2sccn2)cc1
InChI:   InChI=1/C18H15ClN4O3S3/c19-13-3-1-12(2-4-13)11-16(24)22-17(27)21-14-5-7-15(8-6-14)29(25,26)23-18-20-9-10-28-18/h1-10H,11H2,(H,20,23)(H2,21,22,24,27)

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Potential Energy
Epot(MMFF94)=119.516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.994 g/mol  logS: -6.74733  SlogP: 3.65297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0375651  Sterimol/B1: 2.75425  Sterimol/B2: 4.1135  Sterimol/B3: 4.82011
  Sterimol/B4: 5.63843  Sterimol/L: 21.6039 
 
 Surface and Volume Properties
  Accessible surface: 683.985  Positive charged surface: 336.722  Negative charged surface: 347.263  Volume: 376.125
  Hydrophobic surface: 461.046  Hydrophilic surface: 222.939
 
 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.