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CHEMDIV-ZINC00429627

 MMsINC code: MMs00853413
Type: Neutral
Formula: C11H11N3O2S
SMILES:   S(=O)(=O)(N1CCc2c1cccc2)c1nc[nH]c1
InChI:   InChI=1/C11H11N3O2S/c15-17(16,11-7-12-8-13-11)14-6-5-9-3-1-2-4-10(9)14/h1-4,7-8H,5-6H2,(H,12,13)

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Potential Energy
Epot(MMFF94)=69.2406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.294 g/mol  logS: -2.22165  SlogP: 1.16107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146549  Sterimol/B1: 2.63564  Sterimol/B2: 3.20233  Sterimol/B3: 4.60931
  Sterimol/B4: 5.7257  Sterimol/L: 11.9711 
 
 Surface and Volume Properties
  Accessible surface: 431.905  Positive charged surface: 268.978  Negative charged surface: 162.927  Volume: 216.5
  Hydrophobic surface: 317.884  Hydrophilic surface: 114.021
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.