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ASINEX-ZINC00855505

 MMsINC code: MMs00194817
Type: Neutral
Formula: C19H18ClN3OS
SMILES:   Clc1ccc(cc1)-c1nc(SC(C(=O)Nc2ccccc2C)C)[nH]c1
InChI:   InChI=1/C19H18ClN3OS/c1-12-5-3-4-6-16(12)22-18(24)13(2)25-19-21-11-17(23-19)14-7-9-15(20)10-8-14/h3-11,13H,1-2H3,(H,21,23)(H,22,24)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=80.3028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.892 g/mol  logS: -7.22582  SlogP: 5.15782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0386041  Sterimol/B1: 2.27109  Sterimol/B2: 3.19226  Sterimol/B3: 4.82022
  Sterimol/B4: 7.39655  Sterimol/L: 19.1283 
 
 Surface and Volume Properties
  Accessible surface: 630.984  Positive charged surface: 316.356  Negative charged surface: 314.628  Volume: 344.125
  Hydrophobic surface: 495.438  Hydrophilic surface: 135.546
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.