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PUBCHEM-ZINC01368710

 MMsINC code: MMs02800130
Type: Neutral
Formula: C19H28N2O3S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)NC1CCCCC1C)c1ccccc1
InChI:   InChI=1/C19H28N2O3S/c1-15-7-5-6-10-18(15)20-19(22)16-11-13-21(14-12-16)25(23,24)17-8-3-2-4-9-17/h2-4,8-9,15-16,18H,5-7,10-14H2,1H3,(H,20,22)/t15-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.7073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.51 g/mol  logS: -3.45278  SlogP: 2.7822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0690372  Sterimol/B1: 2.37649  Sterimol/B2: 2.84539  Sterimol/B3: 4.98312
  Sterimol/B4: 6.54895  Sterimol/L: 19.0013 
 
 Surface and Volume Properties
  Accessible surface: 618.856  Positive charged surface: 412.178  Negative charged surface: 206.678  Volume: 351.75
  Hydrophobic surface: 519.735  Hydrophilic surface: 99.121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.