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ENAMINE-ZINC06087456

 MMsINC code: MMs01655753
Type: Neutral
Formula: C21H21N3O2S
SMILES:   s1cc(c2c1N=CN(CC(=O)N(CC=C)CC=C)C2=O)-c1ccc(cc1)C
InChI:   InChI=1/C21H21N3O2S/c1-4-10-23(11-5-2)18(25)12-24-14-22-20-19(21(24)26)17(13-27-20)16-8-6-15(3)7-9-16/h4-9,13-14H,1-2,10-12H2,3H3

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Potential Energy
Epot(MMFF94)=60.5982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.484 g/mol  logS: -5.90609  SlogP: 4.03972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0873038  Sterimol/B1: 2.25177  Sterimol/B2: 3.31303  Sterimol/B3: 4.28339
  Sterimol/B4: 10.0668  Sterimol/L: 16.5277 
 
 Surface and Volume Properties
  Accessible surface: 656.508  Positive charged surface: 367.13  Negative charged surface: 289.378  Volume: 368.125
  Hydrophobic surface: 475.689  Hydrophilic surface: 180.819
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.