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IFLAB-ZINC04496564

 MMsINC code: MMs02054520
Type: Neutral
Formula: C16H13ClN2O3S3
SMILES:   Clc1ccc(SCC(=O)Nc2sc3cc(S(=O)(=O)C)ccc3n2)cc1
InChI:   InChI=1/C16H13ClN2O3S3/c1-25(21,22)12-6-7-13-14(8-12)24-16(18-13)19-15(20)9-23-11-4-2-10(17)3-5-11/h2-8H,9H2,1H3,(H,18,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.4078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.942 g/mol  logS: -6.56454  SlogP: 4.084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0125954  Sterimol/B1: 1.98344  Sterimol/B2: 4.16699  Sterimol/B3: 4.17331
  Sterimol/B4: 4.30138  Sterimol/L: 22.1647 
 
 Surface and Volume Properties
  Accessible surface: 629.547  Positive charged surface: 266.443  Negative charged surface: 363.104  Volume: 334
  Hydrophobic surface: 453.134  Hydrophilic surface: 176.413
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.