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IBS-ZINC05156727

 MMsINC code: MMs01925322
Type: Neutral
Formula: C19H14ClN3O2S
SMILES:   Clc1ccccc1NC(=O)CSc1nc(nc2c1oc1c2cccc1)C
InChI:   InChI=1/C19H14ClN3O2S/c1-11-21-17-12-6-2-5-9-15(12)25-18(17)19(22-11)26-10-16(24)23-14-8-4-3-7-13(14)20/h2-9H,10H2,1H3,(H,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.8932 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: 0.0101116  Sterimol/B1: 1.969  Sterimol/B2: 2.45063  Sterimol/B3: 3.49302
  Sterimol/B4: 9.0071  Sterimol/L: 19.7574 
 
 Surface and Volume Properties
  Accessible surface: 635.374  Positive charged surface: 331.985  Negative charged surface: 297.303  Volume: 335.125
  Hydrophobic surface: 518.897  Hydrophilic surface: 116.477
 
 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.