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NCID-ZINC01595862

 MMsINC code: MMs02250065
Type: Neutral
Formula: C14H20N2O8S
SMILES:   S(=O)(=O)(NC1C(O)C(O)C(OC1O)CO)c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C14H20N2O8S/c1-7(18)15-8-2-4-9(5-3-8)25(22,23)16-11-13(20)12(19)10(6-17)24-14(11)21/h2-5,10-14,16-17,19-21H,6H2,1H3,(H,15,18)/t10-,11+,12+,13-,14+/m1/s1

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Potential Energy
Epot(MMFF94)=83.2131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.386 g/mol  logS: -0.79436  SlogP: -2.2768  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0931248  Sterimol/B1: 3.72798  Sterimol/B2: 3.79537  Sterimol/B3: 4.45892
  Sterimol/B4: 6.16455  Sterimol/L: 16.9508 
 
 Surface and Volume Properties
  Accessible surface: 577.561  Positive charged surface: 369.698  Negative charged surface: 207.862  Volume: 310.375
  Hydrophobic surface: 289.196  Hydrophilic surface: 288.365
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.