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IFLAB-ZINC04585698

 MMsINC code: MMs02063823
Type: Neutral
Formula: C22H18N2O2S2
SMILES:   s1c2c(nc1-c1ccc(NC(=O)c3ccccc3SCC)cc1O)cccc2
InChI:   InChI=1/C22H18N2O2S2/c1-2-27-19-9-5-3-7-16(19)21(26)23-14-11-12-15(18(25)13-14)22-24-17-8-4-6-10-20(17)28-22/h3-13,25H,2H2,1H3,(H,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.53 g/mol  logS: -7.7123  SlogP: 6.0332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.016835  Sterimol/B1: 1.969  Sterimol/B2: 2.43081  Sterimol/B3: 4.10903
  Sterimol/B4: 9.1736  Sterimol/L: 20.0017 
 
 Surface and Volume Properties
  Accessible surface: 674.39  Positive charged surface: 382.316  Negative charged surface: 292.074  Volume: 372.375
  Hydrophobic surface: 540.637  Hydrophilic surface: 133.753
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.