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KEYORGANICS-ZINC04024956

 MMsINC code: MMs02117143
Type: Neutral
Formula: C12H13N3O3S
SMILES:   S(=O)(=O)(C1=CN=C(NC1=O)N(C)C)c1ccccc1
InChI:   InChI=1/C12H13N3O3S/c1-15(2)12-13-8-10(11(16)14-12)19(17,18)9-6-4-3-5-7-9/h3-8H,1-2H3,(H,13,14,16)

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Potential Energy
Epot(MMFF94)=9.66982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.32 g/mol  logS: -2.40241  SlogP: 0.3491  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111835  Sterimol/B1: 3.08363  Sterimol/B2: 3.43137  Sterimol/B3: 4.86631
  Sterimol/B4: 5.42035  Sterimol/L: 13.8993 
 
 Surface and Volume Properties
  Accessible surface: 478.666  Positive charged surface: 313.61  Negative charged surface: 165.056  Volume: 243.375
  Hydrophobic surface: 362.085  Hydrophilic surface: 116.581
 
 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.