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ENAMINE-ZINC06627582

 MMsINC code: MMs01687810
Type: Neutral
Formula: C15H17N3O3S
SMILES:   S(CC(=O)NCc1ccc(OC)cc1)C=1NC(=O)C=C(N=1)C
InChI:   InChI=1/C15H17N3O3S/c1-10-7-13(19)18-15(17-10)22-9-14(20)16-8-11-3-5-12(21-2)6-4-11/h3-7H,8-9H2,1-2H3,(H,16,20)(H,17,18,19)

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Potential Energy
Epot(MMFF94)=24.3642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.385 g/mol  logS: -4.01145  SlogP: 1.7006  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0381157  Sterimol/B1: 2.13548  Sterimol/B2: 3.73326  Sterimol/B3: 3.7622
  Sterimol/B4: 7.54418  Sterimol/L: 19.019 
 
 Surface and Volume Properties
  Accessible surface: 583.237  Positive charged surface: 375.769  Negative charged surface: 207.468  Volume: 292.625
  Hydrophobic surface: 398.482  Hydrophilic surface: 184.755
 
 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.