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CHEMBLOCK-ZINC04185469

 MMsINC code: MMs00545833
Type: Neutral
Formula: C18H20N2O6S
SMILES:   S(c1cc(NC2OC(C)C(O)C(O)C2O)cc([N+](=O)[O-])c1)c1ccccc1
InChI:   InChI=1/C18H20N2O6S/c1-10-15(21)16(22)17(23)18(26-10)19-11-7-12(20(24)25)9-14(8-11)27-13-5-3-2-4-6-13/h2-10,15-19,21-23H,1H3/t10-,15+,16+,17+,18-/m1/s1

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Potential Energy
Epot(MMFF94)=132.875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.432 g/mol  logS: -4.70863  SlogP: 1.9854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142399  Sterimol/B1: 2.06813  Sterimol/B2: 5.39491  Sterimol/B3: 6.6609
  Sterimol/B4: 7.41435  Sterimol/L: 14.1345 
 
 Surface and Volume Properties
  Accessible surface: 627.3  Positive charged surface: 342.656  Negative charged surface: 284.644  Volume: 342.375
  Hydrophobic surface: 364.872  Hydrophilic surface: 262.428
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.