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ASINEX-ZINC00649398

 MMsINC code: MMs00145355
Type: Neutral
Formula: C19H15ClN2O2S
SMILES:   Clc1ccc(Oc2nc(SCC(=O)c3ccccc3)nc(c2)C)cc1
InChI:   InChI=1/C19H15ClN2O2S/c1-13-11-18(24-16-9-7-15(20)8-10-16)22-19(21-13)25-12-17(23)14-5-3-2-4-6-14/h2-11H,12H2,1H3

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Potential Energy
Epot(MMFF94)=69.1558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.86 g/mol  logS: -7.15178  SlogP: 5.20572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0222518  Sterimol/B1: 2.08385  Sterimol/B2: 2.77799  Sterimol/B3: 3.53123
  Sterimol/B4: 9.5075  Sterimol/L: 18.8251 
 
 Surface and Volume Properties
  Accessible surface: 631.124  Positive charged surface: 303.1  Negative charged surface: 328.024  Volume: 335.75
  Hydrophobic surface: 538.459  Hydrophilic surface: 92.665
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.