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IFLAB-ZINC02692420

 MMsINC code: MMs01994014
Type: Neutral
Formula: C22H22N2O4S
SMILES:   S(=O)(=O)(c1cnc2c(cc3OCCOc3c2)c1N1CCCCC1)c1ccccc1
InChI:   InChI=1/C22H22N2O4S/c25-29(26,16-7-3-1-4-8-16)21-15-23-18-14-20-19(27-11-12-28-20)13-17(18)22(21)24-9-5-2-6-10-24/h1,3-4,7-8,13-15H,2,5-6,9-12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=169.233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.494 g/mol  logS: -4.86913  SlogP: 3.8291  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163477  Sterimol/B1: 2.38546  Sterimol/B2: 4.81007  Sterimol/B3: 6.39353
  Sterimol/B4: 6.41711  Sterimol/L: 15.391 
 
 Surface and Volume Properties
  Accessible surface: 592.09  Positive charged surface: 394.727  Negative charged surface: 194.166  Volume: 366.875
  Hydrophobic surface: 491.97  Hydrophilic surface: 100.12
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.