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PUBCHEM-ZINC04458319

 MMsINC code: MMs03122102
Type: Neutral
Formula: C20H19N3O2S
SMILES:   S1\C(=C/c2ccccc2O)\C(=O)N=C1N1CCN(CC1)c1ccccc1
InChI:   InChI=1/C20H19N3O2S/c24-17-9-5-4-6-15(17)14-18-19(25)21-20(26-18)23-12-10-22(11-13-23)16-7-2-1-3-8-16/h1-9,14,24H,10-13H2/b18-14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.457 g/mol  logS: -4.58808  SlogP: 3.1847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0482809  Sterimol/B1: 2.456  Sterimol/B2: 3.51639  Sterimol/B3: 4.11863
  Sterimol/B4: 5.16719  Sterimol/L: 19.6301 
 
 Surface and Volume Properties
  Accessible surface: 613.232  Positive charged surface: 378.272  Negative charged surface: 234.959  Volume: 340.5
  Hydrophobic surface: 457.367  Hydrophilic surface: 155.865
 
 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.