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CHEMDIV-ZINC00204134

 MMsINC code: MMs00839086
Type: Neutral
Formula: C9H11N3O3S
SMILES:   S(=O)(=O)(N(C)C)c1cc2NC(=O)Nc2cc1
InChI:   InChI=1/C9H11N3O3S/c1-12(2)16(14,15)6-3-4-7-8(5-6)11-9(13)10-7/h3-5H,1-2H3,(H2,10,11,13)

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Potential Energy
Epot(MMFF94)=18.4659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.271 g/mol  logS: -1.52011  SlogP: 0.8943  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0935729  Sterimol/B1: 2.14193  Sterimol/B2: 2.73953  Sterimol/B3: 4.39826
  Sterimol/B4: 5.83535  Sterimol/L: 12.8063 
 
 Surface and Volume Properties
  Accessible surface: 412.53  Positive charged surface: 270.313  Negative charged surface: 142.217  Volume: 200.875
  Hydrophobic surface: 237.577  Hydrophilic surface: 174.953
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.