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CHEMDIV-ZINC00471067

 MMsINC code: MMs00853831
Type: Neutral
Formula: C11H10ClNO2S3
SMILES:   Clc1sc(S(=O)(=O)Nc2cc(SC)ccc2)cc1
InChI:   InChI=1/C11H10ClNO2S3/c1-16-9-4-2-3-8(7-9)13-18(14,15)11-6-5-10(12)17-11/h2-7,13H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.6983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.857 g/mol  logS: -5.07868  SlogP: 3.9242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154387  Sterimol/B1: 3.31277  Sterimol/B2: 4.39194  Sterimol/B3: 4.555
  Sterimol/B4: 5.4716  Sterimol/L: 12.659 
 
 Surface and Volume Properties
  Accessible surface: 493.732  Positive charged surface: 187.613  Negative charged surface: 306.119  Volume: 253.25
  Hydrophobic surface: 368.886  Hydrophilic surface: 124.846
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.