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ASINEX-ZINC05001895

 MMsINC code: MMs00431179
Type: Neutral
Formula: C15H13ClN4OS
SMILES:   Clc1ccc(cc1)-c1nc([nH]n1)C(NC(=O)c1sccc1)C
InChI:   InChI=1/C15H13ClN4OS/c1-9(17-15(21)12-3-2-8-22-12)13-18-14(20-19-13)10-4-6-11(16)7-5-10/h2-9H,1H3,(H,17,21)(H,18,19,20)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=39.1575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.815 g/mol  logS: -5.28306  SlogP: 3.7731  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0392057  Sterimol/B1: 2.28431  Sterimol/B2: 2.45636  Sterimol/B3: 4.13212
  Sterimol/B4: 8.34928  Sterimol/L: 16.692 
 
 Surface and Volume Properties
  Accessible surface: 572.81  Positive charged surface: 260.428  Negative charged surface: 312.382  Volume: 293.5
  Hydrophobic surface: 450.309  Hydrophilic surface: 122.501
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.