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PUBCHEM-ZINC03723006

 MMsINC code: MMs03057065
Type: Neutral
Formula: C24H25NO2S
SMILES:   S(C)c1ccc(cc1)C1NCCc2c1cc(OCc1ccccc1)c(OC)c2
InChI:   InChI=1/C24H25NO2S/c1-26-22-14-19-12-13-25-24(18-8-10-20(28-2)11-9-18)21(19)15-23(22)27-16-17-6-4-3-5-7-17/h3-11,14-15,24-25H,12-13,16H2,1-2H3/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.535 g/mol  logS: -5.96721  SlogP: 5.59307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171085  Sterimol/B1: 2.1339  Sterimol/B2: 2.25228  Sterimol/B3: 6.06952
  Sterimol/B4: 12.7188  Sterimol/L: 15.5671 
 
 Surface and Volume Properties
  Accessible surface: 687.152  Positive charged surface: 447.428  Negative charged surface: 239.724  Volume: 390.625
  Hydrophobic surface: 609.674  Hydrophilic surface: 77.478
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03057066
PUBCHEM-ZINC03723006