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PUBCHEM-ZINC05778780

 MMsINC code: MMs03383193
Type: Neutral
Formula: C22H23N3O2S
SMILES:   S(CC(=O)NC1CCCc2c1cccc2)c1oc(nn1)-c1cc(C)c(cc1)C
InChI:   InChI=1/C22H23N3O2S/c1-14-10-11-17(12-15(14)2)21-24-25-22(27-21)28-13-20(26)23-19-9-5-7-16-6-3-4-8-18(16)19/h3-4,6,8,10-12,19H,5,7,9,13H2,1-2H3,(H,23,26)/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=87.1776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.511 g/mol  logS: -8.76422  SlogP: 4.73481  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0292308  Sterimol/B1: 3.3055  Sterimol/B2: 4.37831  Sterimol/B3: 4.60088
  Sterimol/B4: 4.9598  Sterimol/L: 21.5134 
 
 Surface and Volume Properties
  Accessible surface: 689.381  Positive charged surface: 400.447  Negative charged surface: 288.934  Volume: 376.375
  Hydrophobic surface: 545.956  Hydrophilic surface: 143.425
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.