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ENAMINE-ZINC03401446

 MMsINC code: MMs01420267
Type: Neutral
Formula: C19H17N3O2S
SMILES:   s1c2c(nc1CN1C(=O)C(NC1=O)CCc1ccccc1)cccc2
InChI:   InChI=1/C19H17N3O2S/c23-18-15(11-10-13-6-2-1-3-7-13)21-19(24)22(18)12-17-20-14-8-4-5-9-16(14)25-17/h1-9,15H,10-12H2,(H,21,24)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=33.8226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.43 g/mol  logS: -4.35046  SlogP: 3.61587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10671  Sterimol/B1: 2.54809  Sterimol/B2: 3.97518  Sterimol/B3: 3.99215
  Sterimol/B4: 7.65864  Sterimol/L: 15.0086 
 
 Surface and Volume Properties
  Accessible surface: 605.252  Positive charged surface: 337.52  Negative charged surface: 267.732  Volume: 325.625
  Hydrophobic surface: 483.736  Hydrophilic surface: 121.516
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.