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PUBCHEM-ZINC00406532

 MMsINC code: MMs02677288
Type: Neutral
Formula: C14H11ClN4O2S
SMILES:   Clc1nc2c(nc1NS(=O)(=O)c1ccc(N)cc1)cccc2
InChI:   InChI=1/C14H11ClN4O2S/c15-13-14(18-12-4-2-1-3-11(12)17-13)19-22(20,21)10-7-5-9(16)6-8-10/h1-8H,16H2,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.3745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.787 g/mol  logS: -3.42361  SlogP: 2.6662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122106  Sterimol/B1: 2.68723  Sterimol/B2: 3.63081  Sterimol/B3: 4.45161
  Sterimol/B4: 7.97496  Sterimol/L: 12.8005 
 
 Surface and Volume Properties
  Accessible surface: 505.267  Positive charged surface: 228.554  Negative charged surface: 276.713  Volume: 273.875
  Hydrophobic surface: 328.033  Hydrophilic surface: 177.234
 
 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.