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ENAMINE-ZINC05524015

 MMsINC code: MMs01619974
Type: Neutral
Formula: C19H29N2O3S+
SMILES:   s1c2CC(CCc2c(C(OC)=O)c1NC(=O)C[NH+]1CCC(CC1)C)C
InChI:   InChI=1/C19H28N2O3S/c1-12-6-8-21(9-7-12)11-16(22)20-18-17(19(23)24-3)14-5-4-13(2)10-15(14)25-18/h12-13H,4-11H2,1-3H3,(H,20,22)/p+1/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=44.4716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.518 g/mol  logS: -4.68061  SlogP: 1.91274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0341307  Sterimol/B1: 3.23582  Sterimol/B2: 3.99408  Sterimol/B3: 4.05436
  Sterimol/B4: 7.90515  Sterimol/L: 18.9937 
 
 Surface and Volume Properties
  Accessible surface: 655.194  Positive charged surface: 516.077  Negative charged surface: 139.117  Volume: 362.375
  Hydrophobic surface: 537.05  Hydrophilic surface: 118.144
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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


MMs01619975
ENAMINE-ZINC05524015