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ENAMINE-ZINC03193012

 MMsINC code: MMs01301938
Type: Neutral
Formula: C24H23N3O2S
SMILES:   s1cccc1C=1NN2C(C=1)c1c(OC2c2ccc(N3CCOCC3)cc2)cccc1
InChI:   InChI=1/C24H23N3O2S/c1-2-5-22-19(4-1)21-16-20(23-6-3-15-30-23)25-27(21)24(29-22)17-7-9-18(10-8-17)26-11-13-28-14-12-26/h1-10,15-16,21,24-25H,11-14H2/t21-,24+/m1/s1

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Potential Energy
Epot(MMFF94)=217.386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.533 g/mol  logS: -5.0782  SlogP: 4.7693  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.097307  Sterimol/B1: 2.58318  Sterimol/B2: 3.24154  Sterimol/B3: 5.80054
  Sterimol/B4: 10.6159  Sterimol/L: 16.8724 
 
 Surface and Volume Properties
  Accessible surface: 673.683  Positive charged surface: 405.734  Negative charged surface: 267.949  Volume: 392
  Hydrophobic surface: 607.658  Hydrophilic surface: 66.025
 
 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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.