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CHEMDIV-ZINC02929147

 MMsINC code: MMs00893299
Type: Neutral
Formula: C23H25N3O3S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)NC(C)c1ccccc1)c1c2ncccc2ccc1
InChI:   InChI=1/C23H25N3O3S/c1-17(18-8-3-2-4-9-18)25-23(27)20-12-7-15-26(16-20)30(28,29)21-13-5-10-19-11-6-14-24-22(19)21/h2-6,8-11,13-14,17,20H,7,12,15-16H2,1H3,(H,25,27)/t17-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.1061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.537 g/mol  logS: -4.46352  SlogP: 3.6084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17423  Sterimol/B1: 3.3612  Sterimol/B2: 3.68539  Sterimol/B3: 6.94456
  Sterimol/B4: 6.98226  Sterimol/L: 16.2689 
 
 Surface and Volume Properties
  Accessible surface: 672.546  Positive charged surface: 397.667  Negative charged surface: 270.591  Volume: 397.875
  Hydrophobic surface: 566.202  Hydrophilic surface: 106.344
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.