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IFLAB-ZINC00213902

 MMsINC code: MMs01977466
Type: Neutral
Formula: C10H12N4O2S
SMILES:   S(C(C(OCC)=O)C)c1ncnc2[nH]cnc12
InChI:   InChI=1/C10H12N4O2S/c1-3-16-10(15)6(2)17-9-7-8(12-4-11-7)13-5-14-9/h4-6H,3H2,1-2H3,(H,11,12,13,14)/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=45.8771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.298 g/mol  logS: -3.86719  SlogP: 1.3966  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0395722  Sterimol/B1: 2.53749  Sterimol/B2: 4.11173  Sterimol/B3: 4.34412
  Sterimol/B4: 4.50815  Sterimol/L: 15.7061 
 
 Surface and Volume Properties
  Accessible surface: 467.383  Positive charged surface: 335.888  Negative charged surface: 131.495  Volume: 221.125
  Hydrophobic surface: 257.579  Hydrophilic surface: 209.804
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.