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PUBCHEM-ZINC00690688

 MMsINC code: MMs02728627
Type: Neutral
Formula: C25H25NO4S
SMILES:   S1CCN(C(=O)c2cc(OC)cc(OC)c2)C1c1ccc(OCc2ccccc2)cc1
InChI:   InChI=1/C25H25NO4S/c1-28-22-14-20(15-23(16-22)29-2)24(27)26-12-13-31-25(26)19-8-10-21(11-9-19)30-17-18-6-4-3-5-7-18/h3-11,14-16,25H,12-13,17H2,1-2H3/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.544 g/mol  logS: -6.13341  SlogP: 5.5325  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0937213  Sterimol/B1: 2.24504  Sterimol/B2: 2.47123  Sterimol/B3: 6.98124
  Sterimol/B4: 9.64883  Sterimol/L: 19.5168 
 
 Surface and Volume Properties
  Accessible surface: 742.257  Positive charged surface: 484.916  Negative charged surface: 257.341  Volume: 415.75
  Hydrophobic surface: 644.989  Hydrophilic surface: 97.268
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: no related molecules available.