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NIH-ZINC02865667

 MMsINC code: MMs02524534
Type: Neutral
Formula: C15H17NO4S
SMILES:   S(=O)(=O)(NCCCC(O)=O)c1cc2c(cc(cc2)C)cc1
InChI:   InChI=1/C15H17NO4S/c1-11-4-5-13-10-14(7-6-12(13)9-11)21(19,20)16-8-2-3-15(17)18/h4-7,9-10,16H,2-3,8H2,1H3,(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.37 g/mol  logS: -3.65419  SlogP: 2.29132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0853703  Sterimol/B1: 2.69134  Sterimol/B2: 3.30145  Sterimol/B3: 4.28466
  Sterimol/B4: 7.1996  Sterimol/L: 16.8891 
 
 Surface and Volume Properties
  Accessible surface: 546.493  Positive charged surface: 302.483  Negative charged surface: 233.389  Volume: 276.5
  Hydrophobic surface: 364.404  Hydrophilic surface: 182.089
 
 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


MMs02524535
NIH-ZINC02865667