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ENAMINE-ZINC02658485

 MMsINC code: MMs01280631
Type: Neutral
Formula: C23H19ClN2OS
SMILES:   Clc1ccccc1C(CNC(=O)\C=C\c1sccc1)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C23H19ClN2OS/c24-21-9-3-1-7-17(21)19(20-14-25-22-10-4-2-8-18(20)22)15-26-23(27)12-11-16-6-5-13-28-16/h1-14,19,25H,15H2,(H,26,27)/b12-11+/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.2261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.937 g/mol  logS: -6.33952  SlogP: 5.8443  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102729  Sterimol/B1: 2.13181  Sterimol/B2: 3.12247  Sterimol/B3: 5.7235
  Sterimol/B4: 9.07147  Sterimol/L: 19.1267 
 
 Surface and Volume Properties
  Accessible surface: 682.174  Positive charged surface: 306.101  Negative charged surface: 371.356  Volume: 380
  Hydrophobic surface: 600.624  Hydrophilic surface: 81.55
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.