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OTAVA-ZINC05376563

 MMsINC code: MMs02595909
Type: Neutral
Formula: C21H15ClN2O2S
SMILES:   Clc1ccccc1-c1oc(cc1)\C=C\1/S\C(\NC/1=O)=N/c1ccc(cc1)C
InChI:   InChI=1/C21H15ClN2O2S/c1-13-6-8-14(9-7-13)23-21-24-20(25)19(27-21)12-15-10-11-18(26-15)16-4-2-3-5-17(16)22/h2-12H,1H3,(H,23,24,25)/b19-12+

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Potential Energy
Epot(MMFF94)=82.1358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.882 g/mol  logS: -8.36425  SlogP: 5.80002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0255998  Sterimol/B1: 3.44844  Sterimol/B2: 3.70325  Sterimol/B3: 4.89449
  Sterimol/B4: 4.9214  Sterimol/L: 19.7711 
 
 Surface and Volume Properties
  Accessible surface: 639.939  Positive charged surface: 333.256  Negative charged surface: 306.683  Volume: 353.25
  Hydrophobic surface: 537.03  Hydrophilic surface: 102.909
 
 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.