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CHEMDIV-ZINC05136998

 MMsINC code: MMs00991184
Type: Neutral
Formula: C20H27N3OS
SMILES:   s1c2cc(ccc2nc1N1CCC(CC1)C(=O)NC1CCCCC1)C
InChI:   InChI=1/C20H27N3OS/c1-14-7-8-17-18(13-14)25-20(22-17)23-11-9-15(10-12-23)19(24)21-16-5-3-2-4-6-16/h7-8,13,15-16H,2-6,9-12H2,1H3,(H,21,24)

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Potential Energy
Epot(MMFF94)=70.7667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.522 g/mol  logS: -5.02563  SlogP: 4.27002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0195222  Sterimol/B1: 2.85937  Sterimol/B2: 2.96112  Sterimol/B3: 3.65694
  Sterimol/B4: 4.8505  Sterimol/L: 21.4052 
 
 Surface and Volume Properties
  Accessible surface: 643.282  Positive charged surface: 452.179  Negative charged surface: 191.103  Volume: 355
  Hydrophobic surface: 578.532  Hydrophilic surface: 64.75
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.