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PUBCHEM-ZINC06013500

 MMsINC code: MMs03488128
Type: Neutral
Formula: C25H28N2O3S
SMILES:   S(=O)(=O)(N1CCN(CC1)C\C=C\c1ccccc1)c1c2c(cccc2)c(OCC)cc1
InChI:   InChI=1/C25H28N2O3S/c1-2-30-24-14-15-25(23-13-7-6-12-22(23)24)31(28,29)27-19-17-26(18-20-27)16-8-11-21-9-4-3-5-10-21/h3-15H,2,16-20H2,1H3/b11-8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.576 g/mol  logS: -5.87436  SlogP: 4.2582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103722  Sterimol/B1: 2.25951  Sterimol/B2: 4.05657  Sterimol/B3: 4.79207
  Sterimol/B4: 10.2541  Sterimol/L: 19.098 
 
 Surface and Volume Properties
  Accessible surface: 732.504  Positive charged surface: 459.337  Negative charged surface: 262.92  Volume: 423
  Hydrophobic surface: 641.709  Hydrophilic surface: 90.795
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs03488129
PUBCHEM-ZINC06013500