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ENAMINE-ZINC06087775

 MMsINC code: MMs01655996
Type: Neutral
Formula: C20H27N3O2S
SMILES:   s1c2CC(CCc2c2c1N=CN(CC(=O)N1CCCCC1CC)C2=O)C
InChI:   InChI=1/C20H27N3O2S/c1-3-14-6-4-5-9-23(14)17(24)11-22-12-21-19-18(20(22)25)15-8-7-13(2)10-16(15)26-19/h12-14H,3-11H2,1-2H3/t13-,14+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.1059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.521 g/mol  logS: -4.90049  SlogP: 3.77954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0999001  Sterimol/B1: 2.11514  Sterimol/B2: 2.39581  Sterimol/B3: 6.23293
  Sterimol/B4: 7.36494  Sterimol/L: 17.4999 
 
 Surface and Volume Properties
  Accessible surface: 624.467  Positive charged surface: 453.557  Negative charged surface: 170.91  Volume: 357.125
  Hydrophobic surface: 507.555  Hydrophilic surface: 116.912
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.