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PUBCHEM-ZINC06563707

 MMsINC code: MMs03797737
Type: Neutral
Formula: C23H21NO2S2
SMILES:   S1\C(=C\C2=Cc3c(OC2c2ccccc2)cccc3)\C(=O)N(CC(C)C)C1=S
InChI:   InChI=1/C23H21NO2S2/c1-15(2)14-24-22(25)20(28-23(24)27)13-18-12-17-10-6-7-11-19(17)26-21(18)16-8-4-3-5-9-16/h3-13,15,21H,14H2,1-2H3/b20-13-/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.45 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.558 g/mol  logS: -7.45123  SlogP: 5.6994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0654082  Sterimol/B1: 3.51176  Sterimol/B2: 4.02731  Sterimol/B3: 5.56018
  Sterimol/B4: 6.31744  Sterimol/L: 16.7097 
 
 Surface and Volume Properties
  Accessible surface: 654.874  Positive charged surface: 349.213  Negative charged surface: 305.662  Volume: 384.375
  Hydrophobic surface: 482.135  Hydrophilic surface: 172.739
 
 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.