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NCID-ZINC04778001

 MMsINC code: MMs02405210
Type: Neutral
Formula: C25H29NO2S
SMILES:   s1cccc1/C(=C\c1ccc(OC)cc1)/c1ccc(OCCN(CC)CC)cc1
InChI:   InChI=1/C25H29NO2S/c1-4-26(5-2)16-17-28-23-14-10-21(11-15-23)24(25-7-6-18-29-25)19-20-8-12-22(27-3)13-9-20/h6-15,18-19H,4-5,16-17H2,1-3H3/b24-19+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.578 g/mol  logS: -5.86939  SlogP: 5.88349  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0692165  Sterimol/B1: 2.90726  Sterimol/B2: 4.57612  Sterimol/B3: 6.4713
  Sterimol/B4: 9.58555  Sterimol/L: 15.3845 
 
 Surface and Volume Properties
  Accessible surface: 729.161  Positive charged surface: 490.545  Negative charged surface: 238.616  Volume: 420.125
  Hydrophobic surface: 672.355  Hydrophilic surface: 56.806
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02405211
NCID-ZINC04778001