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ENAMINE-ZINC03291283

 MMsINC code: MMs01353445
Type: Neutral
Formula: C14H16N4O2S
SMILES:   S(CC(=O)c1ccc(OC)cc1)c1nnc(n1N)C1CC1
InChI:   InChI=1/C14H16N4O2S/c1-20-11-6-4-9(5-7-11)12(19)8-21-14-17-16-13(18(14)15)10-2-3-10/h4-7,10H,2-3,8,15H2,1H3

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Potential Energy
Epot(MMFF94)=80.7471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.374 g/mol  logS: -4.02987  SlogP: 1.8529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0139419  Sterimol/B1: 2.04841  Sterimol/B2: 2.52534  Sterimol/B3: 3.20755
  Sterimol/B4: 6.82568  Sterimol/L: 18.0586 
 
 Surface and Volume Properties
  Accessible surface: 563.309  Positive charged surface: 349.582  Negative charged surface: 213.727  Volume: 282.625
  Hydrophobic surface: 346.987  Hydrophilic surface: 216.322
 
 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.