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ENAMINE-ZINC06087684

 MMsINC code: MMs01655914
Type: Neutral
Formula: C21H22N2O2S
SMILES:   s1c2CCCCc2c2c1N=CN(CC(=O)c1cc(C)c(cc1C)C)C2=O
InChI:   InChI=1/C21H22N2O2S/c1-12-8-14(3)16(9-13(12)2)17(24)10-23-11-22-20-19(21(23)25)15-6-4-5-7-18(15)26-20/h8-9,11H,4-7,10H2,1-3H3

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Potential Energy
Epot(MMFF94)=78.0037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.485 g/mol  logS: -6.55657  SlogP: 4.5506  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.079864  Sterimol/B1: 3.43628  Sterimol/B2: 3.90725  Sterimol/B3: 4.90412
  Sterimol/B4: 4.90669  Sterimol/L: 18.0371 
 
 Surface and Volume Properties
  Accessible surface: 619.532  Positive charged surface: 399.989  Negative charged surface: 219.543  Volume: 350.5
  Hydrophobic surface: 541.335  Hydrophilic surface: 78.197
 
 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.