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ENAMINE-ZINC06111356

 MMsINC code: MMs01656661
Type: Neutral
Formula: C19H19N3O2S
SMILES:   s1c2CCCc2c2c1N=CN(CC(=O)NCCc1ccccc1)C2=O
InChI:   InChI=1/C19H19N3O2S/c23-16(20-10-9-13-5-2-1-3-6-13)11-22-12-21-18-17(19(22)24)14-7-4-8-15(14)25-18/h1-3,5-6,12H,4,7-11H2,(H,20,23)

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Potential Energy
Epot(MMFF94)=69.6715 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.446 g/mol  logS: -4.52228  SlogP: 2.71121  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0478183  Sterimol/B1: 3.10389  Sterimol/B2: 3.14916  Sterimol/B3: 4.55876
  Sterimol/B4: 6.65142  Sterimol/L: 18.8259 
 
 Surface and Volume Properties
  Accessible surface: 621.628  Positive charged surface: 396.785  Negative charged surface: 224.843  Volume: 331.25
  Hydrophobic surface: 511.882  Hydrophilic surface: 109.746
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.