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PUBCHEM-ZINC04588743

 MMsINC code: MMs03138209
Type: Neutral
Formula: C25H25NO3S
SMILES:   S1CC(N(C(=O)c2cc3c(cc2)cccc3)C1c1ccccc1)C(OCCCC)=O
InChI:   InChI=1/C25H25NO3S/c1-2-3-15-29-25(28)22-17-30-24(19-10-5-4-6-11-19)26(22)23(27)21-14-13-18-9-7-8-12-20(18)16-21/h4-14,16,22,24H,2-3,15,17H2,1H3/t22-,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=217.466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.545 g/mol  logS: -7.54462  SlogP: 5.535  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126269  Sterimol/B1: 4.20772  Sterimol/B2: 4.24017  Sterimol/B3: 6.30882
  Sterimol/B4: 6.38301  Sterimol/L: 19.3263 
 
 Surface and Volume Properties
  Accessible surface: 679.63  Positive charged surface: 433.211  Negative charged surface: 240.056  Volume: 401.25
  Hydrophobic surface: 576.902  Hydrophilic surface: 102.728
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.