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ENAMINE-ZINC06110195

 MMsINC code: MMs01656303
Type: Neutral
Formula: C20H27N3O2S
SMILES:   s1c2CC(CCc2c2c1N=CN(CC(=O)N(CC1CC1)CCC)C2=O)C
InChI:   InChI=1/C20H27N3O2S/c1-3-8-22(10-14-5-6-14)17(24)11-23-12-21-19-18(20(23)25)15-7-4-13(2)9-16(15)26-19/h12-14H,3-11H2,1-2H3/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=50.3686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.521 g/mol  logS: -4.77505  SlogP: 3.63704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0862414  Sterimol/B1: 2.34602  Sterimol/B2: 4.016  Sterimol/B3: 4.54543
  Sterimol/B4: 9.18577  Sterimol/L: 17.7772 
 
 Surface and Volume Properties
  Accessible surface: 653.633  Positive charged surface: 454.917  Negative charged surface: 198.717  Volume: 369.125
  Hydrophobic surface: 489.438  Hydrophilic surface: 164.195
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.