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ENAMINE-ZINC05210283

 MMsINC code: MMs01596970
Type: Neutral
Formula: C15H18N4O3S
SMILES:   S(CC(=O)NC(=O)NC(C)C)c1oc(nn1)-c1ccc(cc1)C
InChI:   InChI=1/C15H18N4O3S/c1-9(2)16-14(21)17-12(20)8-23-15-19-18-13(22-15)11-6-4-10(3)5-7-11/h4-7,9H,8H2,1-3H3,(H2,16,17,20,21)

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Potential Energy
Epot(MMFF94)=35.5636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.4 g/mol  logS: -6.50449  SlogP: 2.37132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.010515  Sterimol/B1: 3.19341  Sterimol/B2: 3.29914  Sterimol/B3: 3.58803
  Sterimol/B4: 3.69108  Sterimol/L: 22.0971 
 
 Surface and Volume Properties
  Accessible surface: 616.992  Positive charged surface: 358.643  Negative charged surface: 258.349  Volume: 307.75
  Hydrophobic surface: 372.143  Hydrophilic surface: 244.849
 
 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.