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CHEMDIV-ZINC07005370

 MMsINC code: MMs01070779
Type: Neutral
Formula: C20H24N2O4S
SMILES:   S(=O)(=O)(N(Cc1occc1)CCCC)c1cc(ccc1C)-c1onc(c1)C
InChI:   InChI=1/C20H24N2O4S/c1-4-5-10-22(14-18-7-6-11-25-18)27(23,24)20-13-17(9-8-15(20)2)19-12-16(3)21-26-19/h6-9,11-13H,4-5,10,14H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.0288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.488 g/mol  logS: -5.3775  SlogP: 4.80884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141496  Sterimol/B1: 2.45464  Sterimol/B2: 3.67394  Sterimol/B3: 5.31271
  Sterimol/B4: 8.31554  Sterimol/L: 18.0435 
 
 Surface and Volume Properties
  Accessible surface: 643.572  Positive charged surface: 361.907  Negative charged surface: 281.665  Volume: 363.375
  Hydrophobic surface: 537.704  Hydrophilic surface: 105.868
 
 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.