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CHEMDIV-ZINC06161693

 MMsINC code: MMs00998058
Type: Neutral
Formula: C11H13N3O2S
SMILES:   S(=O)(=O)(Nc1cc(ccc1)C)c1ncn(c1)C
InChI:   InChI=1/C11H13N3O2S/c1-9-4-3-5-10(6-9)13-17(15,16)11-7-14(2)8-12-11/h3-8,13H,1-2H3

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Potential Energy
Epot(MMFF94)=58.0137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.31 g/mol  logS: -2.33013  SlogP: 1.88852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176814  Sterimol/B1: 2.09168  Sterimol/B2: 2.86687  Sterimol/B3: 4.53384
  Sterimol/B4: 7.04234  Sterimol/L: 12.5627 
 
 Surface and Volume Properties
  Accessible surface: 460.215  Positive charged surface: 298.237  Negative charged surface: 161.978  Volume: 224.5
  Hydrophobic surface: 354.671  Hydrophilic surface: 105.544
 
 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.