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VITASM-ZINC04616968

 MMsINC code: MMs03954310
Type: Neutral
Formula: C19H18N2O4S
SMILES:   S\1\C(=C\c2oc(cc2)-c2ccccc2C(O)=O)\C(=O)N(CC)/C/1=N/CC
InChI:   InChI=1/C19H18N2O4S/c1-3-20-19-21(4-2)17(22)16(26-19)11-12-9-10-15(25-12)13-7-5-6-8-14(13)18(23)24/h5-11H,3-4H2,1-2H3,(H,23,24)/b16-11-,20-19-

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Potential Energy
Epot(MMFF94)=55.2289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.429 g/mol  logS: -5.85001  SlogP: 3.9569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0707891  Sterimol/B1: 2.32389  Sterimol/B2: 3.57258  Sterimol/B3: 4.02791
  Sterimol/B4: 9.65755  Sterimol/L: 16.2164 
 
 Surface and Volume Properties
  Accessible surface: 611.26  Positive charged surface: 385.265  Negative charged surface: 225.995  Volume: 340.375
  Hydrophobic surface: 449.171  Hydrophilic surface: 162.089
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03954311
VITASM-ZINC04616968