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PUBCHEM-ZINC06891058

 MMsINC code: MMs03891810
Type: Neutral
Formula: C18H26N2O3S
SMILES:   S(=O)(=O)(NCCCOCCC)c1c2c(ccc1)c(N(C)C)ccc2
InChI:   InChI=1/C18H26N2O3S/c1-4-13-23-14-7-12-19-24(21,22)18-11-6-8-15-16(18)9-5-10-17(15)20(2)3/h5-6,8-11,19H,4,7,12-14H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.1108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.483 g/mol  logS: -3.90154  SlogP: 3.0008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0893967  Sterimol/B1: 3.1744  Sterimol/B2: 4.45018  Sterimol/B3: 5.28856
  Sterimol/B4: 7.75253  Sterimol/L: 18.7936 
 
 Surface and Volume Properties
  Accessible surface: 641.881  Positive charged surface: 457.543  Negative charged surface: 178.375  Volume: 344.125
  Hydrophobic surface: 538.379  Hydrophilic surface: 103.502
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.