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ENAMINE-ZINC03366284

 MMsINC code: MMs01398781
Type: Neutral
Formula: C18H12ClN3OS
SMILES:   Clc1ccc(cc1)-c1c2c(sc1)N=C(NC2=O)Cc1ncccc1
InChI:   InChI=1/C18H12ClN3OS/c19-12-6-4-11(5-7-12)14-10-24-18-16(14)17(23)21-15(22-18)9-13-3-1-2-8-20-13/h1-8,10H,9H2,(H,21,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.9296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.833 g/mol  logS: -6.04128  SlogP: 4.47957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0446221  Sterimol/B1: 2.39246  Sterimol/B2: 4.31725  Sterimol/B3: 4.39569
  Sterimol/B4: 4.49985  Sterimol/L: 17.9214 
 
 Surface and Volume Properties
  Accessible surface: 565.64  Positive charged surface: 286.246  Negative charged surface: 279.394  Volume: 308.625
  Hydrophobic surface: 493.536  Hydrophilic surface: 72.104
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.