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PUBCHEM-ZINC06233981

MMsINC code: MMs03627510

Type: Neutral
Formula: C18H21NO2S
SMILES:   s1cc(cc1C(N1CCCC1C(O)=O)c1ccc(cc1)C)C
InChI:   InChI=1/C18H21NO2S/c1-12-5-7-14(8-6-12)17(16-10-13(2)11-22-16)19-9-3-4-15(19)18(20)21/h5-8,10-11,15,17H,3-4,9H2,1-2H3,(H,20,21)/t15-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=84.0432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.437 g/mol  logS: -4.01351  SlogP: 4.09884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14245  Sterimol/B1: 3.75345  Sterimol/B2: 4.03419  Sterimol/B3: 4.82678
  Sterimol/B4: 7.29393  Sterimol/L: 13.611 
 
 Surface and Volume Properties
  Accessible surface: 551.325  Positive charged surface: 353.594  Negative charged surface: 197.73  Volume: 308.5
  Hydrophobic surface: 485.507  Hydrophilic surface: 65.818
 
 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.