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IBS-ZINC06760685

 MMsINC code: MMs01971283
Type: Neutral
Formula: C18H22N2O4S
SMILES:   s1c(nc(C)c1C(=O)NCC1OCCC1)-c1cc(OC)c(OC)cc1
InChI:   InChI=1/C18H22N2O4S/c1-11-16(17(21)19-10-13-5-4-8-24-13)25-18(20-11)12-6-7-14(22-2)15(9-12)23-3/h6-7,9,13H,4-5,8,10H2,1-3H3,(H,19,21)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=85.8629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.45 g/mol  logS: -4.34839  SlogP: 3.04452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0152078  Sterimol/B1: 2.0613  Sterimol/B2: 3.14669  Sterimol/B3: 3.20861
  Sterimol/B4: 9.275  Sterimol/L: 18.4326 
 
 Surface and Volume Properties
  Accessible surface: 651.399  Positive charged surface: 486.167  Negative charged surface: 165.232  Volume: 339.875
  Hydrophobic surface: 573.678  Hydrophilic surface: 77.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.