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PUBCHEM-ZINC05984856

 MMsINC code: MMs03477250
Type: Neutral
Formula: C13H19NO2S
SMILES:   s1ccc(C)c1C(N1CCCC1C(O)=O)CC
InChI:   InChI=1/C13H19NO2S/c1-3-10(12-9(2)6-8-17-12)14-7-4-5-11(14)13(15)16/h6,8,10-11H,3-5,7H2,1-2H3,(H,15,16)/t10-,11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.366 g/mol  logS: -2.30067  SlogP: 3.15212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.230636  Sterimol/B1: 2.57142  Sterimol/B2: 3.69214  Sterimol/B3: 4.39228
  Sterimol/B4: 7.25961  Sterimol/L: 11.5389 
 
 Surface and Volume Properties
  Accessible surface: 431.126  Positive charged surface: 274.66  Negative charged surface: 156.465  Volume: 241.875
  Hydrophobic surface: 360.924  Hydrophilic surface: 70.202
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.