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ASINEX-ZINC00411875

 MMsINC code: MMs00129261
Type: Neutral
Formula: C17H14ClN3OS
SMILES:   Clc1cc(NC(=O)CSc2[nH]cc(n2)-c2ccccc2)ccc1
InChI:   InChI=1/C17H14ClN3OS/c18-13-7-4-8-14(9-13)20-16(22)11-23-17-19-10-15(21-17)12-5-2-1-3-6-12/h1-10H,11H2,(H,19,21)(H,20,22)

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Potential Energy
Epot(MMFF94)=65.7361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.838 g/mol  logS: -6.73814  SlogP: 4.4609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00910904  Sterimol/B1: 2.48735  Sterimol/B2: 2.7928  Sterimol/B3: 3.45362
  Sterimol/B4: 7.37286  Sterimol/L: 19.0157 
 
 Surface and Volume Properties
  Accessible surface: 597.21  Positive charged surface: 292.381  Negative charged surface: 304.828  Volume: 309.75
  Hydrophobic surface: 452.636  Hydrophilic surface: 144.574
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.