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NCID-ZINC01718401

 MMsINC code: MMs02343776
Type: Neutral
Formula: C15H23NO4S
SMILES:   S(=O)(=O)(CC)c1ccc(cc1)C(OCCN(CC)CC)=O
InChI:   InChI=1/C15H23NO4S/c1-4-16(5-2)11-12-20-15(17)13-7-9-14(10-8-13)21(18,19)6-3/h7-10H,4-6,11-12H2,1-3H3

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Potential Energy
Epot(MMFF94)=65.3634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.418 g/mol  logS: -2.78682  SlogP: 1.9788  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0513204  Sterimol/B1: 2.45972  Sterimol/B2: 4.70566  Sterimol/B3: 4.73656
  Sterimol/B4: 5.19652  Sterimol/L: 17.0251 
 
 Surface and Volume Properties
  Accessible surface: 582.239  Positive charged surface: 369.255  Negative charged surface: 212.983  Volume: 303.375
  Hydrophobic surface: 421.897  Hydrophilic surface: 160.342
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02343777
NCID-ZINC01718401