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NCID-ZINC01698988

MMsINC code: MMs02329202

Type: Neutral
Formula: C19H22N2O8S
SMILES:   S(OCC1OC(N2C=CC(=O)NC2=O)C2OC(OC12)(C)C)(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C19H22N2O8S/c1-11-4-6-12(7-5-11)30(24,25)26-10-13-15-16(29-19(2,3)28-15)17(27-13)21-9-8-14(22)20-18(21)23/h4-9,13,15-17H,10H2,1-3H3,(H,20,22,23)/t13-,15-,16-,17-/m0/s1

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Potential Energy
Epot(MMFF94)=69.0089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.457 g/mol  logS: -4.28728  SlogP: 1.01082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0594683  Sterimol/B1: 3.49269  Sterimol/B2: 3.61999  Sterimol/B3: 5.11576
  Sterimol/B4: 6.82952  Sterimol/L: 18.3255 
 
 Surface and Volume Properties
  Accessible surface: 671.427  Positive charged surface: 374.339  Negative charged surface: 297.088  Volume: 368.5
  Hydrophobic surface: 434.566  Hydrophilic surface: 236.861
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 8  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.