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CHEMDIV-ZINC00091184

 MMsINC code: MMs00832015
Type: Neutral
Formula: C14H19NO4S
SMILES:   S(=O)(=O)(NCC1CCC(CC1)C(O)=O)c1ccccc1
InChI:   InChI=1/C14H19NO4S/c16-14(17)12-8-6-11(7-9-12)10-15-20(18,19)13-4-2-1-3-5-13/h1-5,11-12,15H,6-10H2,(H,16,17)/t11-,12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.375 g/mol  logS: -2.00743  SlogP: 1.8559  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157089  Sterimol/B1: 3.23367  Sterimol/B2: 3.56169  Sterimol/B3: 4.0296
  Sterimol/B4: 6.31253  Sterimol/L: 13.4169 
 
 Surface and Volume Properties
  Accessible surface: 508.101  Positive charged surface: 298.532  Negative charged surface: 209.569  Volume: 267.625
  Hydrophobic surface: 354.843  Hydrophilic surface: 153.258
 
 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


MMs00832016
CHEMDIV-ZINC00091184