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ASINEX-ZINC01342013

 MMsINC code: MMs00240243
Type: Neutral
Formula: C16H17N5O3S
SMILES:   S(=O)(=O)(NCc1ccc(OC)cc1)c1cc(C)c(-n2nnnc2)cc1
InChI:   InChI=1/C16H17N5O3S/c1-12-9-15(7-8-16(12)21-11-17-19-20-21)25(22,23)18-10-13-3-5-14(24-2)6-4-13/h3-9,11,18H,10H2,1-2H3

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Potential Energy
Epot(MMFF94)=64.5165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.41 g/mol  logS: -2.87006  SlogP: 1.72422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0781308  Sterimol/B1: 2.3774  Sterimol/B2: 4.55111  Sterimol/B3: 4.93238
  Sterimol/B4: 6.00016  Sterimol/L: 19.0004 
 
 Surface and Volume Properties
  Accessible surface: 596.4  Positive charged surface: 325.287  Negative charged surface: 238.065  Volume: 316.125
  Hydrophobic surface: 459.262  Hydrophilic surface: 137.138
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.