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CHEMDIV-ZINC07005259

 MMsINC code: MMs01070702
Type: Neutral
Formula: C17H22N2O5S
SMILES:   S(=O)(=O)(NCC1OCCC1)c1cc(ccc1OC)-c1onc(C)c1C
InChI:   InChI=1/C17H22N2O5S/c1-11-12(2)19-24-17(11)13-6-7-15(22-3)16(9-13)25(20,21)18-10-14-5-4-8-23-14/h6-7,9,14,18H,4-5,8,10H2,1-3H3/t14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.3637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.438 g/mol  logS: -3.48365  SlogP: 2.42434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1234  Sterimol/B1: 2.11202  Sterimol/B2: 4.03889  Sterimol/B3: 6.05088
  Sterimol/B4: 7.08019  Sterimol/L: 17.6007 
 
 Surface and Volume Properties
  Accessible surface: 602.391  Positive charged surface: 387.62  Negative charged surface: 214.771  Volume: 328.75
  Hydrophobic surface: 483.355  Hydrophilic surface: 119.036
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.