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ENAMINE-ZINC06651797

 MMsINC code: MMs01692439
Type: Neutral
Formula: C18H23N3O2S
SMILES:   S(CC(=O)N(Cc1ccccc1C)C)C=1NC(=O)C=C(N=1)CCC
InChI:   InChI=1/C18H23N3O2S/c1-4-7-15-10-16(22)20-18(19-15)24-12-17(23)21(3)11-14-9-6-5-8-13(14)2/h5-6,8-10H,4,7,11-12H2,1-3H3,(H,19,20,22)

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Potential Energy
Epot(MMFF94)=31.4724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.467 g/mol  logS: -5.04599  SlogP: 3.12282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0824625  Sterimol/B1: 2.07101  Sterimol/B2: 3.58749  Sterimol/B3: 4.80967
  Sterimol/B4: 8.58517  Sterimol/L: 16.5822 
 
 Surface and Volume Properties
  Accessible surface: 625.187  Positive charged surface: 391.255  Negative charged surface: 233.931  Volume: 337.375
  Hydrophobic surface: 446.369  Hydrophilic surface: 178.818
 
 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.