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ASINEX-ZINC00907287

 MMsINC code: MMs00215443
Type: Neutral
Formula: C18H17N5O2S
SMILES:   S(CC(=O)Nc1cc(ccc1)C(=O)C)c1nnc(n1C)-c1cccnc1
InChI:   InChI=1/C18H17N5O2S/c1-12(24)13-5-3-7-15(9-13)20-16(25)11-26-18-22-21-17(23(18)2)14-6-4-8-19-10-14/h3-10H,11H2,1-2H3,(H,20,25)

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Potential Energy
Epot(MMFF94)=96.6422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.433 g/mol  logS: -5.23675  SlogP: 3.1697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0141488  Sterimol/B1: 2.55124  Sterimol/B2: 2.55388  Sterimol/B3: 3.59936
  Sterimol/B4: 6.74877  Sterimol/L: 20.897 
 
 Surface and Volume Properties
  Accessible surface: 638.721  Positive charged surface: 400.603  Negative charged surface: 238.118  Volume: 338.125
  Hydrophobic surface: 463.674  Hydrophilic surface: 175.047
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.