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ENAMINE-ZINC03452587

 MMsINC code: MMs01451703
Type: Neutral
Formula: C13H15N3O2S
SMILES:   S(CC(OCC)=O)c1[nH]nc(n1)-c1ccc(cc1)C
InChI:   InChI=1/C13H15N3O2S/c1-3-18-11(17)8-19-13-14-12(15-16-13)10-6-4-9(2)5-7-10/h4-7H,3,8H2,1-2H3,(H,14,15,16)

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Potential Energy
Epot(MMFF94)=44.9541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.348 g/mol  logS: -5.50148  SlogP: 2.43532  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00914646  Sterimol/B1: 2.3752  Sterimol/B2: 2.46201  Sterimol/B3: 2.51291
  Sterimol/B4: 7.86331  Sterimol/L: 17.3524 
 
 Surface and Volume Properties
  Accessible surface: 539.778  Positive charged surface: 332.822  Negative charged surface: 206.956  Volume: 259.5
  Hydrophobic surface: 358.407  Hydrophilic surface: 181.371
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.