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CHEMBLOCK-ZINC04481999

 MMsINC code: MMs00553570
Type: Neutral
Formula: C17H13ClN2O3S
SMILES:   Clc1cc(ccc1C)-c1oc(cc1)\C=C\1/S\C(\NC/1=O)=N/C(=O)C
InChI:   InChI=1/C17H13ClN2O3S/c1-9-3-4-11(7-13(9)18)14-6-5-12(23-14)8-15-16(22)20-17(24-15)19-10(2)21/h3-8H,1-2H3,(H,19,20,21,22)/b15-8-

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Potential Energy
Epot(MMFF94)=31.878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.821 g/mol  logS: -6.62161  SlogP: 4.01482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00491665  Sterimol/B1: 2.50083  Sterimol/B2: 2.51461  Sterimol/B3: 2.51735
  Sterimol/B4: 8.98251  Sterimol/L: 16.9582 
 
 Surface and Volume Properties
  Accessible surface: 585.844  Positive charged surface: 278.196  Negative charged surface: 307.648  Volume: 310.875
  Hydrophobic surface: 440.933  Hydrophilic surface: 144.911
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.