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CHEMDIV-ZINC06727393

 MMsINC code: MMs01002529
Type: Neutral
Formula: C22H20N2O2S
SMILES:   s1cccc1C1=NN2C(C1)c1c(OC2c2cc(OCC)ccc2)cccc1
InChI:   InChI=1/C22H20N2O2S/c1-2-25-16-8-5-7-15(13-16)22-24-19(17-9-3-4-10-20(17)26-22)14-18(23-24)21-11-6-12-27-21/h3-13,19,22H,2,14H2,1H3/t19-,22+/m0/s1

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Potential Energy
Epot(MMFF94)=109.495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.48 g/mol  logS: -5.3882  SlogP: 5.5801  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0704503  Sterimol/B1: 3.47964  Sterimol/B2: 3.84327  Sterimol/B3: 4.30219
  Sterimol/B4: 7.25278  Sterimol/L: 19.1472 
 
 Surface and Volume Properties
  Accessible surface: 638.142  Positive charged surface: 367.49  Negative charged surface: 270.653  Volume: 359.625
  Hydrophobic surface: 580.868  Hydrophilic surface: 57.274
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.