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OTAVA-ZINC05551651

 MMsINC code: MMs02600638
Type: Neutral
Formula: C19H18N2O3S
SMILES:   S\1\C(=C/c2ccc(OCC)cc2)\C(=O)N/C/1=N\c1ccc(OC)cc1
InChI:   InChI=1/C19H18N2O3S/c1-3-24-16-8-4-13(5-9-16)12-17-18(22)21-19(25-17)20-14-6-10-15(23-2)11-7-14/h4-12H,3H2,1-2H3,(H,20,21,22)/b17-12-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.9178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.43 g/mol  logS: -5.43726  SlogP: 3.9855  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0589457  Sterimol/B1: 2.84029  Sterimol/B2: 3.55104  Sterimol/B3: 3.90615
  Sterimol/B4: 10.5005  Sterimol/L: 14.3681 
 
 Surface and Volume Properties
  Accessible surface: 626.39  Positive charged surface: 398.224  Negative charged surface: 228.166  Volume: 331.375
  Hydrophobic surface: 473.802  Hydrophilic surface: 152.588
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.