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OTAVA-ZINC05376567

 MMsINC code: MMs02595913
Type: Neutral
Formula: C21H15ClN2O3S
SMILES:   Clc1ccccc1-c1oc(cc1)\C=C\1/S\C(\NC/1=O)=N/c1ccc(OC)cc1
InChI:   InChI=1/C21H15ClN2O3S/c1-26-14-8-6-13(7-9-14)23-21-24-20(25)19(28-21)12-15-10-11-18(27-15)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)=91.442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.881 g/mol  logS: -7.94071  SlogP: 5.5002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0232446  Sterimol/B1: 3.04951  Sterimol/B2: 4.12164  Sterimol/B3: 4.22626
  Sterimol/B4: 5.78964  Sterimol/L: 20.4153 
 
 Surface and Volume Properties
  Accessible surface: 651.705  Positive charged surface: 366.361  Negative charged surface: 285.344  Volume: 359.875
  Hydrophobic surface: 539.568  Hydrophilic surface: 112.137
 
 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.