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ENAMINE-ZINC06087805

 MMsINC code: MMs01656023
Type: Neutral
Formula: C21H23N3O2S
SMILES:   s1c2CC(CCc2c2c1N=CN(CC(=O)NC(C)c1ccccc1)C2=O)C
InChI:   InChI=1/C21H23N3O2S/c1-13-8-9-16-17(10-13)27-20-19(16)21(26)24(12-22-20)11-18(25)23-14(2)15-6-4-3-5-7-15/h3-7,12-14H,8-11H2,1-2H3,(H,23,25)/t13-,14-/m1/s1

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Potential Energy
Epot(MMFF94)=50.6129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.5 g/mol  logS: -5.81846  SlogP: 3.96134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0453864  Sterimol/B1: 2.68836  Sterimol/B2: 3.53995  Sterimol/B3: 4.07945
  Sterimol/B4: 6.52438  Sterimol/L: 20.2273 
 
 Surface and Volume Properties
  Accessible surface: 656.535  Positive charged surface: 412.349  Negative charged surface: 244.186  Volume: 363.875
  Hydrophobic surface: 517.964  Hydrophilic surface: 138.571
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.