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NANOSIN-ZINC02027555

 MMsINC code: MMs02201805
Type: Neutral
Formula: C26H21F2O3S+
SMILES:   s1c(ccc1\C=C\c1[o+]c(cc(c1)-c1ccc(OC)cc1F)-c1cc(F)c(OC)cc1)C
InChI:   InChI=1/C26H21F2O3S/c1-16-4-8-21(32-16)9-6-20-12-18(22-10-7-19(29-2)15-23(22)27)14-26(31-20)17-5-11-25(30-3)24(28)13-17/h4-15H,1-3H3/q+1/b9-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.513 g/mol  logS: -9.29032  SlogP: 7.73042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0210958  Sterimol/B1: 2.28069  Sterimol/B2: 2.87837  Sterimol/B3: 3.61721
  Sterimol/B4: 14.6137  Sterimol/L: 19.653 
 
 Surface and Volume Properties
  Accessible surface: 742.146  Positive charged surface: 415.961  Negative charged surface: 315.37  Volume: 413
  Hydrophobic surface: 706.066  Hydrophilic surface: 36.08
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.