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ASINEX-ZINC00169793

 MMsINC code: MMs00083694
Type: Neutral
Formula: C11H11N3O2S
SMILES:   S1C(CC(=O)N=C1N)C(=O)Nc1ccccc1
InChI:   InChI=1/C11H11N3O2S/c12-11-14-9(15)6-8(17-11)10(16)13-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,13,16)(H2,12,14,15)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=24.4148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.294 g/mol  logS: -3.42621  SlogP: 0.9719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0367923  Sterimol/B1: 2.36585  Sterimol/B2: 3.33701  Sterimol/B3: 3.91646
  Sterimol/B4: 4.09973  Sterimol/L: 14.5449 
 
 Surface and Volume Properties
  Accessible surface: 444.923  Positive charged surface: 246.158  Negative charged surface: 198.765  Volume: 216.875
  Hydrophobic surface: 236.451  Hydrophilic surface: 208.472
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.