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IFLAB-ZINC02710152

 MMsINC code: MMs01998058
Type: Neutral
Formula: C22H20N2O2S
SMILES:   s1cccc1C=1NN2C(C=1)c1c(OC2c2ccccc2OCC)cccc1
InChI:   InChI=1/C22H20N2O2S/c1-2-25-19-10-5-4-9-16(19)22-24-18(15-8-3-6-11-20(15)26-22)14-17(23-24)21-12-7-13-27-21/h3-14,18,22-23H,2H2,1H3/t18-,22-/m1/s1

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Potential Energy
Epot(MMFF94)=127.915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.48 g/mol  logS: -5.2369  SlogP: 5.3314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102031  Sterimol/B1: 2.44981  Sterimol/B2: 5.47498  Sterimol/B3: 5.71634
  Sterimol/B4: 7.41644  Sterimol/L: 16.9345 
 
 Surface and Volume Properties
  Accessible surface: 638.54  Positive charged surface: 352.987  Negative charged surface: 285.553  Volume: 359.75
  Hydrophobic surface: 586.876  Hydrophilic surface: 51.664
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.