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ENAMINE-ZINC06087858

 MMsINC code: MMs01656074
Type: Neutral
Formula: C23H25N3O2S
SMILES:   s1c2CC(CCc2c2c1N=CN(CC(=O)NC1CCCc3c1cccc3)C2=O)C
InChI:   InChI=1/C23H25N3O2S/c1-14-9-10-17-19(11-14)29-22-21(17)23(28)26(13-24-22)12-20(27)25-18-8-4-6-15-5-2-3-7-16(15)18/h2-3,5,7,13-14,18H,4,6,8-12H2,1H3,(H,25,27)/t14-,18-/m0/s1

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Potential Energy
Epot(MMFF94)=62.2314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.538 g/mol  logS: -6.39211  SlogP: 4.27771  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0339028  Sterimol/B1: 3.46947  Sterimol/B2: 3.68584  Sterimol/B3: 4.29023
  Sterimol/B4: 7.45421  Sterimol/L: 18.6843 
 
 Surface and Volume Properties
  Accessible surface: 657.977  Positive charged surface: 439.399  Negative charged surface: 218.577  Volume: 386.5
  Hydrophobic surface: 542.479  Hydrophilic surface: 115.498
 
 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.