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MAYBRIDGE-ZINC04336554

 MMsINC code: MMs02168728
Type: Neutral
Formula: C18H19NO7S
SMILES:   s1c2c(nc1C1OCC(OC(=O)C)C(OC(=O)C)C1OC(=O)C)cccc2
InChI:   InChI=1/C18H19NO7S/c1-9(20)24-13-8-23-17(16(26-11(3)22)15(13)25-10(2)21)18-19-12-6-4-5-7-14(12)27-18/h4-7,13,15-17H,8H2,1-3H3/t13-,15-,16+,17+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.3162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.416 g/mol  logS: -3.41344  SlogP: 2.2582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12788  Sterimol/B1: 2.30743  Sterimol/B2: 2.40263  Sterimol/B3: 6.14142
  Sterimol/B4: 8.62539  Sterimol/L: 15.894 
 
 Surface and Volume Properties
  Accessible surface: 640.447  Positive charged surface: 377.532  Negative charged surface: 262.915  Volume: 341.75
  Hydrophobic surface: 527.893  Hydrophilic surface: 112.554
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.