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NCID-ZINC01566903

 MMsINC code: MMs02228065
Type: Ionized
Formula: C14H20NO2S+
SMILES:   S(CC[NH+](CC)CC)C1OC(=O)c2c1cccc2
InChI:   InChI=1/C14H19NO2S/c1-3-15(4-2)9-10-18-14-12-8-6-5-7-11(12)13(16)17-14/h5-8,14H,3-4,9-10H2,1-2H3/p+1/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=42.6305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.385 g/mol  logS: -3.28954  SlogP: 1.609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0880669  Sterimol/B1: 2.11256  Sterimol/B2: 2.94464  Sterimol/B3: 4.92175
  Sterimol/B4: 6.30529  Sterimol/L: 15.5313 
 
 Surface and Volume Properties
  Accessible surface: 525.357  Positive charged surface: 338.671  Negative charged surface: 186.686  Volume: 269.625
  Hydrophobic surface: 375.849  Hydrophilic surface: 149.508
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs02228064
NCID-ZINC01566903