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PUBCHEM-ZINC02024286

 MMsINC code: MMs02857579
Type: Neutral
Formula: C15H19NO4S
SMILES:   S(OCCCC(N)Cc1cc2c(cc1)cccc2)(O)(=O)=O
InChI:   InChI=1/C15H19NO4S/c16-15(6-3-9-20-21(17,18)19)11-12-7-8-13-4-1-2-5-14(13)10-12/h1-2,4-5,7-8,10,15H,3,6,9,11,16H2,(H,17,18,19)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=30.971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.386 g/mol  logS: -3.6678  SlogP: 1.74347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0387139  Sterimol/B1: 3.02489  Sterimol/B2: 3.77911  Sterimol/B3: 4.2507
  Sterimol/B4: 4.64835  Sterimol/L: 18.294 
 
 Surface and Volume Properties
  Accessible surface: 555.084  Positive charged surface: 307.132  Negative charged surface: 237.976  Volume: 280.875
  Hydrophobic surface: 378.181  Hydrophilic surface: 176.903
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.