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NCID-ZINC04805196

 MMsINC code: MMs02409030
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)=85.1531 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: 0.122713  Sterimol/B1: 2.362  Sterimol/B2: 4.85503  Sterimol/B3: 5.44129
  Sterimol/B4: 6.57214  Sterimol/L: 17.4529 
 
 Surface and Volume Properties
  Accessible surface: 659.438  Positive charged surface: 356.259  Negative charged surface: 303.179  Volume: 368.5
  Hydrophobic surface: 403.436  Hydrophilic surface: 256.002
 
 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.