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PUBCHEM-ZINC00692580

 MMsINC code: MMs02729309
Type: Neutral
Formula: C25H27NO3S2
SMILES:   S1CCN(S(=O)(=O)c2c(cc(cc2C)C)C)C1c1ccccc1OCc1ccccc1
InChI:   InChI=1/C25H27NO3S2/c1-18-15-19(2)24(20(3)16-18)31(27,28)26-13-14-30-25(26)22-11-7-8-12-23(22)29-17-21-9-5-4-6-10-21/h4-12,15-16,25H,13-14,17H2,1-3H3/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.627 g/mol  logS: -6.70093  SlogP: 5.98906  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16373  Sterimol/B1: 2.2233  Sterimol/B2: 3.73346  Sterimol/B3: 6.00119
  Sterimol/B4: 10.3894  Sterimol/L: 15.3099 
 
 Surface and Volume Properties
  Accessible surface: 698.001  Positive charged surface: 411.648  Negative charged surface: 286.354  Volume: 430.125
  Hydrophobic surface: 630.129  Hydrophilic surface: 67.872
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Ions/Tautomers related molecules: no related molecules available.