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ASINEX-ZINC00029431

 MMsINC code: MMs00059783
Type: Neutral
Formula: C11H11N3O3S
SMILES:   S(=O)(=O)(N(CC#N)CC#N)c1ccc(OC)cc1
InChI:   InChI=1/C11H11N3O3S/c1-17-10-2-4-11(5-3-10)18(15,16)14(8-6-12)9-7-13/h2-5H,8-9H2,1H3

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Potential Energy
Epot(MMFF94)=34.1098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.293 g/mol  logS: -2.10356  SlogP: 0.733068  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112005  Sterimol/B1: 3.62199  Sterimol/B2: 3.65068  Sterimol/B3: 4.52091
  Sterimol/B4: 4.71262  Sterimol/L: 14.3029 
 
 Surface and Volume Properties
  Accessible surface: 458.766  Positive charged surface: 259.615  Negative charged surface: 199.151  Volume: 233.375
  Hydrophobic surface: 246.051  Hydrophilic surface: 212.715
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.