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AURORAFEINCHEMIE-ZINC03957027

 MMsINC code: MMs00458743
Type: Neutral
Formula: C19H20N2O2S
SMILES:   s1ccnc1N1C(=C(C)C(O)=C(CCCC)C1=O)c1ccccc1
InChI:   InChI=1/C19H20N2O2S/c1-3-4-10-15-17(22)13(2)16(14-8-6-5-7-9-14)21(18(15)23)19-20-11-12-24-19/h5-9,11-12,22H,3-4,10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.447 g/mol  logS: -5.19992  SlogP: 4.9232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0746286  Sterimol/B1: 2.24125  Sterimol/B2: 4.41024  Sterimol/B3: 5.48887
  Sterimol/B4: 5.82517  Sterimol/L: 16.41 
 
 Surface and Volume Properties
  Accessible surface: 569.214  Positive charged surface: 360.424  Negative charged surface: 208.789  Volume: 323.125
  Hydrophobic surface: 481.802  Hydrophilic surface: 87.412
 
 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.