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CHEMDIV-ZINC05992409

 MMsINC code: MMs00997794
Type: Neutral
Formula: C11H13N3O2S
SMILES:   S(=O)(=O)(NCc1ccccc1)c1ncn(c1)C
InChI:   InChI=1/C11H13N3O2S/c1-14-8-11(12-9-14)17(15,16)13-7-10-5-3-2-4-6-10/h2-6,8-9,13H,7H2,1H3

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Potential Energy
Epot(MMFF94)=35.0248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.31 g/mol  logS: -1.80025  SlogP: 1.5242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0437225  Sterimol/B1: 2.97275  Sterimol/B2: 3.29328  Sterimol/B3: 3.47937
  Sterimol/B4: 5.17166  Sterimol/L: 15.2069 
 
 Surface and Volume Properties
  Accessible surface: 470.114  Positive charged surface: 296.97  Negative charged surface: 173.144  Volume: 226.875
  Hydrophobic surface: 358.797  Hydrophilic surface: 111.317
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.