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OTAVA-ZINC05376578

 MMsINC code: MMs02595921
Type: Neutral
Formula: C21H15ClN2O2S
SMILES:   Clc1cc(ccc1)-c1oc(cc1)\C=C\1/S\C(\NC/1=O)=N/c1ccccc1C
InChI:   InChI=1/C21H15ClN2O2S/c1-13-5-2-3-8-17(13)23-21-24-20(25)19(27-21)12-16-9-10-18(26-16)14-6-4-7-15(22)11-14/h2-12H,1H3,(H,23,24,25)/b19-12+

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Potential Energy
Epot(MMFF94)=68.4819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.882 g/mol  logS: -8.0508  SlogP: 5.80002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0219637  Sterimol/B1: 2.44301  Sterimol/B2: 2.54785  Sterimol/B3: 4.18907
  Sterimol/B4: 7.87126  Sterimol/L: 20.338 
 
 Surface and Volume Properties
  Accessible surface: 635.586  Positive charged surface: 316.908  Negative charged surface: 318.678  Volume: 352.75
  Hydrophobic surface: 541.535  Hydrophilic surface: 94.051
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.