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IBS-ZINC00522070

 MMsINC code: MMs01745279
Type: Neutral
Formula: C14H12ClN5O2S
SMILES:   Clc1ccc(S(=O)(=O)Nc2nc(n(n2)-c2ccccc2)N)cc1
InChI:   InChI=1/C14H12ClN5O2S/c15-10-6-8-12(9-7-10)23(21,22)19-14-17-13(16)20(18-14)11-4-2-1-3-5-11/h1-9H,(H3,16,17,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.3048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.802 g/mol  logS: -5.02174  SlogP: 2.3037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115431  Sterimol/B1: 3.01842  Sterimol/B2: 4.98174  Sterimol/B3: 5.06915
  Sterimol/B4: 5.23934  Sterimol/L: 14.8311 
 
 Surface and Volume Properties
  Accessible surface: 551.636  Positive charged surface: 245.386  Negative charged surface: 306.25  Volume: 287.625
  Hydrophobic surface: 378.426  Hydrophilic surface: 173.21
 
 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.