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ASINEX-ZINC00169796

 MMsINC code: MMs00083695
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-/m0/s1

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Potential Energy
Epot(MMFF94)=25.7098 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: 0.104336  Sterimol/B1: 3.16448  Sterimol/B2: 4.06235  Sterimol/B3: 4.11447
  Sterimol/B4: 4.68004  Sterimol/L: 12.5477 
 
 Surface and Volume Properties
  Accessible surface: 440.932  Positive charged surface: 244.239  Negative charged surface: 196.693  Volume: 216.75
  Hydrophobic surface: 243.834  Hydrophilic surface: 197.098
 
 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.