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CHEMBRIDGE-ZINC00179301

 MMsINC code: MMs00593332
Type: Neutral
Formula: C10H12N4O3S
SMILES:   S(Cc1oc(cc1)C(OC)=O)c1nnc(n1N)C
InChI:   InChI=1/C10H12N4O3S/c1-6-12-13-10(14(6)11)18-5-7-3-4-8(17-7)9(15)16-2/h3-4H,5,11H2,1-2H3

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Potential Energy
Epot(MMFF94)=39.9536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.297 g/mol  logS: -3.63286  SlogP: 1.23862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0486999  Sterimol/B1: 3.0457  Sterimol/B2: 3.73391  Sterimol/B3: 4.11264
  Sterimol/B4: 5.26831  Sterimol/L: 16.6424 
 
 Surface and Volume Properties
  Accessible surface: 505.718  Positive charged surface: 315.87  Negative charged surface: 189.849  Volume: 232.375
  Hydrophobic surface: 305.567  Hydrophilic surface: 200.151
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.