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PUBCHEM-ZINC05600216

 MMsINC code: MMs03320263
Type: Neutral
Formula: C19H18N2O3S
SMILES:   S1\C(=C\c2cc(OC)c(OCc3ccc(cc3)C)cc2)\C(=O)N=C1N
InChI:   InChI=1/C19H18N2O3S/c1-12-3-5-13(6-4-12)11-24-15-8-7-14(9-16(15)23-2)10-17-18(22)21-19(20)25-17/h3-10H,11H2,1-2H3,(H2,20,21,22)/b17-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.3186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.43 g/mol  logS: -5.634  SlogP: 3.77802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0402787  Sterimol/B1: 3.29394  Sterimol/B2: 3.80023  Sterimol/B3: 4.07535
  Sterimol/B4: 7.059  Sterimol/L: 19.8019 
 
 Surface and Volume Properties
  Accessible surface: 634.765  Positive charged surface: 394.941  Negative charged surface: 239.824  Volume: 329.875
  Hydrophobic surface: 443.536  Hydrophilic surface: 191.229
 
 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.