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PUBCHEM-ZINC06635473

 MMsINC code: MMs03831861
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.3659 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: 0.0715887  Sterimol/B1: 3.03893  Sterimol/B2: 4.71738  Sterimol/B3: 6.07482
  Sterimol/B4: 8.45137  Sterimol/L: 18.2936 
 
 Surface and Volume Properties
  Accessible surface: 672.904  Positive charged surface: 372.573  Negative charged surface: 300.331  Volume: 386.5
  Hydrophobic surface: 524.786  Hydrophilic surface: 148.118
 
 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.