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IBS-ZINC00339784

 MMsINC code: MMs01734951
Type: Neutral
Formula: C12H8ClN3O2S2
SMILES:   Clc1ncc(S(=O)(=O)Nc2sc3c(n2)cccc3)cc1
InChI:   InChI=1/C12H8ClN3O2S2/c13-11-6-5-8(7-14-11)20(17,18)16-12-15-9-3-1-2-4-10(9)19-12/h1-7H,(H,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.1658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.8 g/mol  logS: -4.12098  SlogP: 3.1455  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0980133  Sterimol/B1: 2.6096  Sterimol/B2: 4.84123  Sterimol/B3: 4.86692
  Sterimol/B4: 5.4462  Sterimol/L: 13.4538 
 
 Surface and Volume Properties
  Accessible surface: 492.337  Positive charged surface: 202.803  Negative charged surface: 289.534  Volume: 250.625
  Hydrophobic surface: 347.23  Hydrophilic surface: 145.107
 
 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.