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PUBCHEM-ZINC04856055

 MMsINC code: MMs03178852
Type: Neutral
Formula: C21H20N2O3S
SMILES:   S(=O)(=O)(NCC=C)c1ccc(NC(=O)Cc2c3c(ccc2)cccc3)cc1
InChI:   InChI=1/C21H20N2O3S/c1-2-14-22-27(25,26)19-12-10-18(11-13-19)23-21(24)15-17-8-5-7-16-6-3-4-9-20(16)17/h2-13,22H,1,14-15H2,(H,23,24)

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Potential Energy
Epot(MMFF94)=66.5133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.468 g/mol  logS: -5.62843  SlogP: 3.48527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0678407  Sterimol/B1: 2.96576  Sterimol/B2: 3.36535  Sterimol/B3: 5.68549
  Sterimol/B4: 6.37534  Sterimol/L: 18.9628 
 
 Surface and Volume Properties
  Accessible surface: 653.158  Positive charged surface: 350.794  Negative charged surface: 293.999  Volume: 356.75
  Hydrophobic surface: 478.731  Hydrophilic surface: 174.427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.