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KEYORGANICS-ZINC04003173

 MMsINC code: MMs02115870
Type: Neutral
Formula: C20H16ClN3OS
SMILES:   Clc1ccc(cc1)CO\N=C\c1n2C=CSc2nc1-c1ccc(cc1)C
InChI:   InChI=1/C20H16ClN3OS/c1-14-2-6-16(7-3-14)19-18(24-10-11-26-20(24)23-19)12-22-25-13-15-4-8-17(21)9-5-15/h2-12H,13H2,1H3/b22-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.2191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.887 g/mol  logS: -6.85657  SlogP: 5.86292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0500452  Sterimol/B1: 2.24737  Sterimol/B2: 3.52859  Sterimol/B3: 3.76545
  Sterimol/B4: 11.4398  Sterimol/L: 16.9949 
 
 Surface and Volume Properties
  Accessible surface: 660.201  Positive charged surface: 308.226  Negative charged surface: 351.975  Volume: 350
  Hydrophobic surface: 592.428  Hydrophilic surface: 67.773
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.