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KEYORGANICS-ZINC01390434

 MMsINC code: MMs02099326
Type: Neutral
Formula: C11H10N4O2S2
SMILES:   s1cc(cc1)-c1c2n(nc1)C(N)=C(S(=O)(=O)C)C=N2
InChI:   InChI=1/C11H10N4O2S2/c1-19(16,17)9-5-13-11-8(7-2-3-18-6-7)4-14-15(11)10(9)12/h2-6H,12H2,1H3

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Potential Energy
Epot(MMFF94)=88.6933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.359 g/mol  logS: -2.90741  SlogP: 1.4569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0532242  Sterimol/B1: 2.30978  Sterimol/B2: 3.17295  Sterimol/B3: 4.40292
  Sterimol/B4: 5.45249  Sterimol/L: 14.7292 
 
 Surface and Volume Properties
  Accessible surface: 471.656  Positive charged surface: 235.641  Negative charged surface: 230.732  Volume: 240.125
  Hydrophobic surface: 323.92  Hydrophilic surface: 147.736
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.