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IBS-ZINC05091724

 MMsINC code: MMs01921757
Type: Neutral
Formula: C22H27N3O2S
SMILES:   s1cccc1C1=NN2C(C1)c1c(OC23CCN(CC3)C(C)C)c(OC)ccc1
InChI:   InChI=1/C22H27N3O2S/c1-15(2)24-11-9-22(10-12-24)25-18(14-17(23-25)20-8-5-13-28-20)16-6-4-7-19(26-3)21(16)27-22/h4-8,13,15,18H,9-12,14H2,1-3H3/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=105.399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.543 g/mol  logS: -4.57301  SlogP: 4.5962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136809  Sterimol/B1: 2.45819  Sterimol/B2: 3.24435  Sterimol/B3: 4.13556
  Sterimol/B4: 11.5618  Sterimol/L: 14.5196 
 
 Surface and Volume Properties
  Accessible surface: 647.48  Positive charged surface: 432.512  Negative charged surface: 214.968  Volume: 387
  Hydrophobic surface: 593.185  Hydrophilic surface: 54.295
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules


MMs01921758
IBS-ZINC05091724