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CHEMDIV-ZINC04715821

 MMsINC code: MMs00943933
Type: Neutral
Formula: C22H20N2O3S
SMILES:   s1cccc1C1=NN2C(C1)c1c(OC2c2cc(OC)ccc2)c(OC)ccc1
InChI:   InChI=1/C22H20N2O3S/c1-25-15-7-3-6-14(12-15)22-24-18(13-17(23-24)20-10-5-11-28-20)16-8-4-9-19(26-2)21(16)27-22/h3-12,18,22H,13H2,1-2H3/t18-,22-/m0/s1

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Potential Energy
Epot(MMFF94)=143.397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.479 g/mol  logS: -5.11137  SlogP: 5.1986  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0946955  Sterimol/B1: 3.59925  Sterimol/B2: 3.71096  Sterimol/B3: 3.96533
  Sterimol/B4: 12.0027  Sterimol/L: 15.2072 
 
 Surface and Volume Properties
  Accessible surface: 651.628  Positive charged surface: 413.643  Negative charged surface: 237.985  Volume: 367.5
  Hydrophobic surface: 614.99  Hydrophilic surface: 36.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.