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IFLAB-ZINC04061763

 MMsINC code: MMs02010921
Type: Neutral
Formula: C22H31N3O2S
SMILES:   s1cccc1C(N1CCN(CC1)c1ccccc1OC)C(NC(=O)C(C)C)C
InChI:   InChI=1/C22H31N3O2S/c1-16(2)22(26)23-17(3)21(20-10-7-15-28-20)25-13-11-24(12-14-25)18-8-5-6-9-19(18)27-4/h5-10,15-17,21H,11-14H2,1-4H3,(H,23,26)/t17-,21+/m1/s1

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Potential Energy
Epot(MMFF94)=174.916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.575 g/mol  logS: -3.89465  SlogP: 3.8762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105114  Sterimol/B1: 3.44212  Sterimol/B2: 3.69878  Sterimol/B3: 5.77941
  Sterimol/B4: 7.86252  Sterimol/L: 18.5118 
 
 Surface and Volume Properties
  Accessible surface: 692.53  Positive charged surface: 476.702  Negative charged surface: 215.828  Volume: 404.875
  Hydrophobic surface: 595.694  Hydrophilic surface: 96.836
 
 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: 1
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Ions/Tautomers related molecules


MMs02010922
IFLAB-ZINC04061763