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ENAMINE-ZINC04218570

 MMsINC code: MMs01535544
Type: Neutral
Formula: C14H19NO4S
SMILES:   S(=O)(=O)(NCCCC(O)=O)c1cc2CCCCc2cc1
InChI:   InChI=1/C14H19NO4S/c16-14(17)6-3-9-15-20(18,19)13-8-7-11-4-1-2-5-12(11)10-13/h7-8,10,15H,1-6,9H2,(H,16,17)

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Potential Energy
Epot(MMFF94)=3.11133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.375 g/mol  logS: -3.17863  SlogP: 1.70844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0867448  Sterimol/B1: 2.97293  Sterimol/B2: 3.40169  Sterimol/B3: 4.8486
  Sterimol/B4: 6.75367  Sterimol/L: 15.3783 
 
 Surface and Volume Properties
  Accessible surface: 529.153  Positive charged surface: 336.32  Negative charged surface: 192.833  Volume: 267.875
  Hydrophobic surface: 345.256  Hydrophilic surface: 183.897
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01535545
ENAMINE-ZINC04218570