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PUBCHEM-ZINC03001549

 MMsINC code: MMs02978149
Type: Neutral
Formula: C14H21NO3S
SMILES:   S(CCCCN1CCOCC1)c1cc(O)ccc1O
InChI:   InChI=1/C14H21NO3S/c16-12-3-4-13(17)14(11-12)19-10-2-1-5-15-6-8-18-9-7-15/h3-4,11,16-17H,1-2,5-10H2

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Potential Energy
Epot(MMFF94)=64.2378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.392 g/mol  logS: -2.27529  SlogP: 2.3023  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.025866  Sterimol/B1: 2.92567  Sterimol/B2: 3.45696  Sterimol/B3: 3.72023
  Sterimol/B4: 5.36062  Sterimol/L: 17.4218 
 
 Surface and Volume Properties
  Accessible surface: 546.061  Positive charged surface: 409.662  Negative charged surface: 136.4  Volume: 275.75
  Hydrophobic surface: 403.426  Hydrophilic surface: 142.635
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02978150
PUBCHEM-ZINC03001549