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CHEMBRIDGE-ZINC00098994

MMsINC code: MMs00587842

Type: Neutral
Formula: C11H12N4O2S
SMILES:   S(C)c1nc(cc(OC2=NN(C)C(=O)C=C2)n1)C
InChI:   InChI=1/C11H12N4O2S/c1-7-6-9(13-11(12-7)18-3)17-8-4-5-10(16)15(2)14-8/h4-6H,1-3H3

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Potential Energy
Epot(MMFF94)=82.8155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.309 g/mol  logS: -3.80962  SlogP: 1.22742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0203918  Sterimol/B1: 2.62046  Sterimol/B2: 2.69376  Sterimol/B3: 4.84586
  Sterimol/B4: 5.50521  Sterimol/L: 13.5125 
 
 Surface and Volume Properties
  Accessible surface: 443.393  Positive charged surface: 258.901  Negative charged surface: 184.492  Volume: 232.75
  Hydrophobic surface: 300.261  Hydrophilic surface: 143.132
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.