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KEYORGANICS-ZINC03133815

 MMsINC code: MMs02113409
Type: Neutral
Formula: C19H15Cl2N3OS
SMILES:   Clc1cccc(Cl)c1CO\N=C\c1n2CCSc2nc1-c1ccccc1
InChI:   InChI=1/C19H15Cl2N3OS/c20-15-7-4-8-16(21)14(15)12-25-22-11-17-18(13-5-2-1-3-6-13)23-19-24(17)9-10-26-19/h1-8,11H,9-10,12H2/b22-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.5313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.321 g/mol  logS: -7.67333  SlogP: 6.0461  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0803394  Sterimol/B1: 2.35784  Sterimol/B2: 4.46066  Sterimol/B3: 5.01522
  Sterimol/B4: 8.94037  Sterimol/L: 16.9322 
 
 Surface and Volume Properties
  Accessible surface: 630.515  Positive charged surface: 310.62  Negative charged surface: 319.895  Volume: 349.125
  Hydrophobic surface: 518.403  Hydrophilic surface: 112.112
 
 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.