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MAYBRIDGE-ZINC01044541

 MMsINC code: MMs02155604
Type: Neutral
Formula: C16H16ClNO5S
SMILES:   Clc1ccc(Sc2cc(OCC(OC)OC)c([N+](=O)[O-])cc2)cc1
InChI:   InChI=1/C16H16ClNO5S/c1-21-16(22-2)10-23-15-9-13(7-8-14(15)18(19)20)24-12-5-3-11(17)4-6-12/h3-9,16H,10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.825 g/mol  logS: -5.97105  SlogP: 4.3971  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0628635  Sterimol/B1: 2.49417  Sterimol/B2: 3.5954  Sterimol/B3: 5.47819
  Sterimol/B4: 6.42156  Sterimol/L: 18.3854 
 
 Surface and Volume Properties
  Accessible surface: 606.353  Positive charged surface: 333.156  Negative charged surface: 273.197  Volume: 318.375
  Hydrophobic surface: 485.513  Hydrophilic surface: 120.84
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.