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ENAMINE-ZINC05524588

 MMsINC code: MMs01620124
Type: Neutral
Formula: C15H17N3O2S
SMILES:   S1\C(=C/c2ccc(O)cc2)\C(=O)N=C1N1CCN(CC1)C
InChI:   InChI=1/C15H17N3O2S/c1-17-6-8-18(9-7-17)15-16-14(20)13(21-15)10-11-2-4-12(19)5-3-11/h2-5,10,19H,6-9H2,1H3/b13-10+

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Potential Energy
Epot(MMFF94)=80.4898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.386 g/mol  logS: -2.76422  SlogP: 1.6099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0360455  Sterimol/B1: 2.51366  Sterimol/B2: 3.51749  Sterimol/B3: 4.27561
  Sterimol/B4: 4.34425  Sterimol/L: 17.7776 
 
 Surface and Volume Properties
  Accessible surface: 534.402  Positive charged surface: 376.876  Negative charged surface: 157.525  Volume: 280.875
  Hydrophobic surface: 382.972  Hydrophilic surface: 151.43
 
 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


MMs01620125
ENAMINE-ZINC05524588