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PUBCHEM-ZINC03747081

 MMsINC code: MMs03068514
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+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.8845 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: 0.29467  Sterimol/B1: 2.5273  Sterimol/B2: 4.35505  Sterimol/B3: 5.02919
  Sterimol/B4: 6.14413  Sterimol/L: 11.8064 
 
 Surface and Volume Properties
  Accessible surface: 456.286  Positive charged surface: 270.41  Negative charged surface: 185.876  Volume: 247.125
  Hydrophobic surface: 354.161  Hydrophilic surface: 102.125
 
 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.