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CHEMDIV-ZINC04959258

 MMsINC code: MMs00973749
Type: Ionized
Formula: C17H26N3O4S+
SMILES:   s1cccc1C([NH+]1CCOCC1)C(NC(=O)C(=O)N1CCOCC1)C
InChI:   InChI=1/C17H25N3O4S/c1-13(18-16(21)17(22)20-6-10-24-11-7-20)15(14-3-2-12-25-14)19-4-8-23-9-5-19/h2-3,12-13,15H,4-11H2,1H3,(H,18,21)/p+1/t13-,15-/m1/s1

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Potential Energy
Epot(MMFF94)=104.856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.478 g/mol  logS: -2.18793  SlogP: -0.8367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116262  Sterimol/B1: 2.27703  Sterimol/B2: 2.54526  Sterimol/B3: 5.41811
  Sterimol/B4: 8.20666  Sterimol/L: 16.629 
 
 Surface and Volume Properties
  Accessible surface: 601.243  Positive charged surface: 455.387  Negative charged surface: 145.856  Volume: 349.5
  Hydrophobic surface: 494.321  Hydrophilic surface: 106.922
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00973748
CHEMDIV-ZINC04959258