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PUBCHEM-ZINC04480294

 MMsINC code: MMs03125138
Type: Neutral
Formula: C19H29NO2S
SMILES:   S1CCN(CC1)CC1C2C(OC1=O)CC1(C(C2)C(CCC1)=C)C
InChI:   InChI=1/C19H29NO2S/c1-13-4-3-5-19(2)11-17-14(10-16(13)19)15(18(21)22-17)12-20-6-8-23-9-7-20/h14-17H,1,3-12H2,2H3/t14-,15-,16+,17+,19-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.512 g/mol  logS: -4.42675  SlogP: 3.3494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159504  Sterimol/B1: 2.52988  Sterimol/B2: 4.99091  Sterimol/B3: 5.13201
  Sterimol/B4: 5.69997  Sterimol/L: 13.3701 
 
 Surface and Volume Properties
  Accessible surface: 538.259  Positive charged surface: 374.7  Negative charged surface: 163.559  Volume: 331.75
  Hydrophobic surface: 384.802  Hydrophilic surface: 153.457
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs03125139
PUBCHEM-ZINC04480294