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ENAMINE-ZINC05866361

 MMsINC code: MMs01643690
Type: Neutral
Formula: C18H18N2O2S3
SMILES:   s1cccc1\C=C\c1sc2cc(S(=O)(=O)N3CCCCC3)ccc2n1
InChI:   InChI=1/C18H18N2O2S3/c21-25(22,20-10-2-1-3-11-20)15-7-8-16-17(13-15)24-18(19-16)9-6-14-5-4-12-23-14/h4-9,12-13H,1-3,10-11H2/b9-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.5749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.552 g/mol  logS: -4.62347  SlogP: 4.7028  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0404436  Sterimol/B1: 3.01084  Sterimol/B2: 3.94469  Sterimol/B3: 4.33167
  Sterimol/B4: 5.16074  Sterimol/L: 20.2341 
 
 Surface and Volume Properties
  Accessible surface: 626.435  Positive charged surface: 320.358  Negative charged surface: 306.077  Volume: 344.375
  Hydrophobic surface: 547.782  Hydrophilic surface: 78.653
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.