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PUBCHEM-ZINC01997276

 MMsINC code: MMs02839991
Type: Neutral
Formula: C23H28N2O2S
SMILES:   S1c2c(N(c3c1cccc3)CCCN1CCOCC1)cc(cc2)C(=O)CCC
InChI:   InChI=1/C23H28N2O2S/c1-2-6-21(26)18-9-10-23-20(17-18)25(19-7-3-4-8-22(19)28-23)12-5-11-24-13-15-27-16-14-24/h3-4,7-10,17H,2,5-6,11-16H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.555 g/mol  logS: -5.1606  SlogP: 4.9944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0638364  Sterimol/B1: 3.37562  Sterimol/B2: 3.95188  Sterimol/B3: 5.15653
  Sterimol/B4: 9.80272  Sterimol/L: 15.3777 
 
 Surface and Volume Properties
  Accessible surface: 677.266  Positive charged surface: 473.438  Negative charged surface: 203.828  Volume: 394.75
  Hydrophobic surface: 567.404  Hydrophilic surface: 109.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs02839992
PUBCHEM-ZINC01997276