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IBS-ZINC02428630

 MMsINC code: MMs01861013
Type: Neutral
Formula: C19H14ClN3O2S
SMILES:   Clc1cc(NC(=O)CSc2nc(nc3c2oc2c3cccc2)C)ccc1
InChI:   InChI=1/C19H14ClN3O2S/c1-11-21-17-14-7-2-3-8-15(14)25-18(17)19(22-11)26-10-16(24)23-13-6-4-5-12(20)9-13/h2-9H,10H2,1H3,(H,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.8214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.859 g/mol  logS: -7.60422  SlogP: 5.06862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0103964  Sterimol/B1: 1.969  Sterimol/B2: 2.48746  Sterimol/B3: 3.72091
  Sterimol/B4: 9.00994  Sterimol/L: 20.4586 
 
 Surface and Volume Properties
  Accessible surface: 640.128  Positive charged surface: 331.06  Negative charged surface: 302.982  Volume: 334.625
  Hydrophobic surface: 516.96  Hydrophilic surface: 123.168
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.