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PUBCHEM-ZINC06635474

 MMsINC code: MMs03831862
Type: Neutral
Formula: C23H21NO2S2
SMILES:   S1\C(=C\C2=Cc3c(OC2c2ccccc2)cccc3)\C(=O)N(CCCC)C1=S
InChI:   InChI=1/C23H21NO2S2/c1-2-3-13-24-22(25)20(28-23(24)27)15-18-14-17-11-7-8-12-19(17)26-21(18)16-9-5-4-6-10-16/h4-12,14-15,21H,2-3,13H2,1H3/b20-15-/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.7783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.558 g/mol  logS: -7.76468  SlogP: 5.8435  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0620181  Sterimol/B1: 2.20358  Sterimol/B2: 5.42606  Sterimol/B3: 5.7788
  Sterimol/B4: 6.16826  Sterimol/L: 17.88 
 
 Surface and Volume Properties
  Accessible surface: 670.491  Positive charged surface: 363.968  Negative charged surface: 306.523  Volume: 387.875
  Hydrophobic surface: 503.585  Hydrophilic surface: 166.906
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.