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PUBCHEM-ZINC05648744

 MMsINC code: MMs03335150
Type: Neutral
Formula: C21H14N2O3S
SMILES:   S1\C(=C/c2ccc(OC(=O)c3c4c(ccc3)cccc4)cc2)\C(=O)N=C1N
InChI:   InChI=1/C21H14N2O3S/c22-21-23-19(24)18(27-21)12-13-8-10-15(11-9-13)26-20(25)17-7-3-5-14-4-1-2-6-16(14)17/h1-12H,(H2,22,23,24)/b18-12-

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Potential Energy
Epot(MMFF94)=128.746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.42 g/mol  logS: -7.28336  SlogP: 3.988  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0524649  Sterimol/B1: 2.34957  Sterimol/B2: 2.96441  Sterimol/B3: 5.28762
  Sterimol/B4: 6.49059  Sterimol/L: 19.1563 
 
 Surface and Volume Properties
  Accessible surface: 615.26  Positive charged surface: 316.84  Negative charged surface: 286.843  Volume: 334.375
  Hydrophobic surface: 416.809  Hydrophilic surface: 198.451
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.