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CHEMDIV-ZINC06876902

 MMsINC code: MMs01051996
Type: Neutral
Formula: C18H20N2O3S
SMILES:   S1c2c(N(CC1C)C(=O)Nc1cc(OC)c(OC)cc1)cccc2
InChI:   InChI=1/C18H20N2O3S/c1-12-11-20(14-6-4-5-7-17(14)24-12)18(21)19-13-8-9-15(22-2)16(10-13)23-3/h4-10,12H,11H2,1-3H3,(H,19,21)/t12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.435 g/mol  logS: -4.74427  SlogP: 4.2365  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0726494  Sterimol/B1: 1.969  Sterimol/B2: 2.35053  Sterimol/B3: 5.09187
  Sterimol/B4: 8.78327  Sterimol/L: 16.0734 
 
 Surface and Volume Properties
  Accessible surface: 594.724  Positive charged surface: 413.481  Negative charged surface: 181.244  Volume: 321.125
  Hydrophobic surface: 500.561  Hydrophilic surface: 94.163
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.