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PUBCHEM-ZINC04154533

 MMsINC code: MMs03094217
Type: Ionized
Formula: C19H28NO3S-
SMILES:   s1c2c(CCCCCCCCCC2)c(C(=O)[O-])c1NC(=O)C(C)C
InChI:   InChI=1/C19H29NO3S/c1-13(2)17(21)20-18-16(19(22)23)14-11-9-7-5-3-4-6-8-10-12-15(14)24-18/h13H,3-12H2,1-2H3,(H,20,21)(H,22,23)/p-1

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Potential Energy
Epot(MMFF94)=33.0177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.503 g/mol  logS: -6.37286  SlogP: 3.92544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0527157  Sterimol/B1: 2.55663  Sterimol/B2: 4.2108  Sterimol/B3: 4.60481
  Sterimol/B4: 5.63242  Sterimol/L: 16.9559 
 
 Surface and Volume Properties
  Accessible surface: 591.643  Positive charged surface: 407.871  Negative charged surface: 183.772  Volume: 350.375
  Hydrophobic surface: 458.738  Hydrophilic surface: 132.905
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  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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Parent related molecule:


MMs03094216
PUBCHEM-ZINC04154533