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KEYORGANICS-ZINC01390137

 MMsINC code: MMs02099077
Type: Neutral
Formula: C26H19N3O2S2
SMILES:   s1c(-c2nc(ncc2S(=O)(=O)c2ccccc2)-c2ccccc2)c(nc1-c1ccccc1)C
InChI:   InChI=1/C26H19N3O2S2/c1-18-24(32-26(28-18)20-13-7-3-8-14-20)23-22(33(30,31)21-15-9-4-10-16-21)17-27-25(29-23)19-11-5-2-6-12-19/h2-17H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.33 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 469.589 g/mol  logS: -9.17061  SlogP: 6.07532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173999  Sterimol/B1: 2.19967  Sterimol/B2: 5.58441  Sterimol/B3: 7.606
  Sterimol/B4: 8.51927  Sterimol/L: 18.1332 
 
 Surface and Volume Properties
  Accessible surface: 719.376  Positive charged surface: 366.64  Negative charged surface: 347.155  Volume: 426.25
  Hydrophobic surface: 655.329  Hydrophilic surface: 64.047
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.