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PUBCHEM-ZINC01997671

 MMsINC code: MMs02840243
Type: Neutral
Formula: C18H29NO2S
SMILES:   S(CCCC)c1cc(ccc1)C(OCCCN(CC)CC)=O
InChI:   InChI=1/C18H29NO2S/c1-4-7-14-22-17-11-8-10-16(15-17)18(20)21-13-9-12-19(5-2)6-3/h8,10-11,15H,4-7,9,12-14H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.5925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.501 g/mol  logS: -4.58629  SlogP: 4.4675  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0167061  Sterimol/B1: 3.23553  Sterimol/B2: 3.63382  Sterimol/B3: 3.68539
  Sterimol/B4: 4.85991  Sterimol/L: 22.3997 
 
 Surface and Volume Properties
  Accessible surface: 678.299  Positive charged surface: 473.691  Negative charged surface: 204.607  Volume: 344
  Hydrophobic surface: 535.931  Hydrophilic surface: 142.368
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs02840244
PUBCHEM-ZINC01997671