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ENAMINE-ZINC02663899

 MMsINC code: MMs01284014
Type: Neutral
Formula: C22H17ClN2O2S
SMILES:   Clc1ccccc1COc1ccccc1C(=O)Nc1sc2cc(ccc2n1)C
InChI:   InChI=1/C22H17ClN2O2S/c1-14-10-11-18-20(12-14)28-22(24-18)25-21(26)16-7-3-5-9-19(16)27-13-15-6-2-4-8-17(15)23/h2-12H,13H2,1H3,(H,24,25,26)

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Potential Energy
Epot(MMFF94)=95.8947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.909 g/mol  logS: -7.66821  SlogP: 6.35582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00372688  Sterimol/B1: 2.37699  Sterimol/B2: 2.51258  Sterimol/B3: 6.18208
  Sterimol/B4: 7.96891  Sterimol/L: 18.2098 
 
 Surface and Volume Properties
  Accessible surface: 667.629  Positive charged surface: 327.478  Negative charged surface: 340.152  Volume: 370.875
  Hydrophobic surface: 606.275  Hydrophilic surface: 61.354
 
 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.