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ENAMINE-ZINC06350501

 MMsINC code: MMs01662163
Type: Ionized
Formula: C19H30N3O5S+
SMILES:   S(=O)(=O)(NNC(=O)CC[NH+]1C(CCCC1C)C)c1ccc(cc1)C(OCC)=O
InChI:   InChI=1/C19H29N3O5S/c1-4-27-19(24)16-8-10-17(11-9-16)28(25,26)21-20-18(23)12-13-22-14(2)6-5-7-15(22)3/h8-11,14-15,21H,4-7,12-13H2,1-3H3,(H,20,23)/p+1/t14-,15+

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Potential Energy
Epot(MMFF94)=55.3965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.531 g/mol  logS: -3.66292  SlogP: 0.4087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0396136  Sterimol/B1: 2.55514  Sterimol/B2: 2.90421  Sterimol/B3: 4.87215
  Sterimol/B4: 6.85004  Sterimol/L: 21.9904 
 
 Surface and Volume Properties
  Accessible surface: 717.518  Positive charged surface: 462.99  Negative charged surface: 254.528  Volume: 390.125
  Hydrophobic surface: 489.473  Hydrophilic surface: 228.045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01662162
ENAMINE-ZINC06350501