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ASINEX-ZINC00783737

 MMsINC code: MMs00162549
Type: Neutral
Formula: C15H12ClN3O3S2
SMILES:   Clc1ccc(NC(=O)Nc2sc3cc(S(=O)(=O)C)ccc3n2)cc1
InChI:   InChI=1/C15H12ClN3O3S2/c1-24(21,22)11-6-7-12-13(8-11)23-15(18-12)19-14(20)17-10-4-2-9(16)3-5-10/h2-8H,1H3,(H2,17,18,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.2236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.864 g/mol  logS: -5.41388  SlogP: 3.9972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0251543  Sterimol/B1: 2.02722  Sterimol/B2: 4.23682  Sterimol/B3: 4.24897
  Sterimol/B4: 4.9525  Sterimol/L: 19.3344 
 
 Surface and Volume Properties
  Accessible surface: 590.736  Positive charged surface: 266.242  Negative charged surface: 324.494  Volume: 307.625
  Hydrophobic surface: 430.211  Hydrophilic surface: 160.525
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.