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CHEMDIV-ZINC03656257

 MMsINC code: MMs00915078
Type: Neutral
Formula: C24H24N2O2S
SMILES:   s1cccc1C=1NN2C(C=1)c1c(OC2c2ccccc2OCCCC)cccc1
InChI:   InChI=1/C24H24N2O2S/c1-2-3-14-27-21-11-6-5-10-18(21)24-26-20(17-9-4-7-12-22(17)28-24)16-19(25-26)23-13-8-15-29-23/h4-13,15-16,20,24-25H,2-3,14H2,1H3/t20-,24-/m0/s1

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Potential Energy
Epot(MMFF94)=128.088 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.534 g/mol  logS: -5.95389  SlogP: 6.1116  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0904983  Sterimol/B1: 2.50646  Sterimol/B2: 5.63701  Sterimol/B3: 6.23871
  Sterimol/B4: 6.92043  Sterimol/L: 19.3278 
 
 Surface and Volume Properties
  Accessible surface: 697.959  Positive charged surface: 405.476  Negative charged surface: 292.483  Volume: 393.75
  Hydrophobic surface: 647.794  Hydrophilic surface: 50.165
 
 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.