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ENAMINE-ZINC06882054

 MMsINC code: MMs01710599
Type: Neutral
Formula: C22H32N3O3S+
SMILES:   S(=O)(=O)(N1CC[NH+](CC1)CC(=O)N(C(C)C)C(C)C)c1cc2c(cc1)cccc2
InChI:   InChI=1/C22H31N3O3S/c1-17(2)25(18(3)4)22(26)16-23-11-13-24(14-12-23)29(27,28)21-10-9-19-7-5-6-8-20(19)15-21/h5-10,15,17-18H,11-14,16H2,1-4H3/p+1

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Potential Energy
Epot(MMFF94)=85.0392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.582 g/mol  logS: -4.57408  SlogP: 1.3744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0854965  Sterimol/B1: 2.49312  Sterimol/B2: 3.01541  Sterimol/B3: 5.82961
  Sterimol/B4: 7.86472  Sterimol/L: 17.5577 
 
 Surface and Volume Properties
  Accessible surface: 698.985  Positive charged surface: 441.255  Negative charged surface: 247.677  Volume: 418.75
  Hydrophobic surface: 531.535  Hydrophilic surface: 167.45
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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


MMs01710600
ENAMINE-ZINC06882054