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IBS-ZINC05296954

 MMsINC code: MMs01936994
Type: Neutral
Formula: C18H14ClN3O2S
SMILES:   Clc1ccccc1C(=O)Nc1sc(nn1)\C=C\c1ccc(OC)cc1
InChI:   InChI=1/C18H14ClN3O2S/c1-24-13-9-6-12(7-10-13)8-11-16-21-22-18(25-16)20-17(23)14-4-2-3-5-15(14)19/h2-11H,1H3,(H,20,22,23)/b11-8+

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Potential Energy
Epot(MMFF94)=100.4 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.848 g/mol  logS: -6.15685  SlogP: 4.6228  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00113777  Sterimol/B1: 2.37455  Sterimol/B2: 2.37458  Sterimol/B3: 2.92067
  Sterimol/B4: 5.91621  Sterimol/L: 22.3468 
 
 Surface and Volume Properties
  Accessible surface: 628.436  Positive charged surface: 311.161  Negative charged surface: 317.275  Volume: 330.75
  Hydrophobic surface: 530.059  Hydrophilic surface: 98.377
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.