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IBS-ZINC05024782

 MMsINC code: MMs01912842
Type: Neutral
Formula: C11H9ClN2O2S2
SMILES:   Clc1sc(S(=O)(=O)\N=C(/N)\c2ccccc2)cc1
InChI:   InChI=1/C11H9ClN2O2S2/c12-9-6-7-10(17-9)18(15,16)14-11(13)8-4-2-1-3-5-8/h1-7H,(H2,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.79 g/mol  logS: -4.78928  SlogP: 2.4957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103762  Sterimol/B1: 2.65903  Sterimol/B2: 3.513  Sterimol/B3: 3.53664
  Sterimol/B4: 6.17902  Sterimol/L: 14.7525 
 
 Surface and Volume Properties
  Accessible surface: 482.109  Positive charged surface: 204.442  Negative charged surface: 277.667  Volume: 238.25
  Hydrophobic surface: 365.879  Hydrophilic surface: 116.23
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.