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OTAVA-ZINC05376561

MMsINC code: MMs02595908

Type: Neutral
Formula: C21H15ClN2O2S
SMILES:   Clc1ccccc1-c1oc(cc1)\C=C\1/S\C(\NC/1=O)=N/c1ccccc1C
InChI:   InChI=1/C21H15ClN2O2S/c1-13-6-2-5-9-17(13)23-21-24-20(25)19(27-21)12-14-10-11-18(26-14)15-7-3-4-8-16(15)22/h2-12H,1H3,(H,23,24,25)/b19-12+

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Potential Energy
Epot(MMFF94)=77.5645 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: 0.0410496  Sterimol/B1: 2.08416  Sterimol/B2: 3.20739  Sterimol/B3: 4.53716
  Sterimol/B4: 7.90379  Sterimol/L: 18.5397 
 
 Surface and Volume Properties
  Accessible surface: 632.391  Positive charged surface: 330.004  Negative charged surface: 302.387  Volume: 352.875
  Hydrophobic surface: 536.943  Hydrophilic surface: 95.448
 
 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.