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NCID-ZINC06041595

 MMsINC code: MMs02519792
Type: Neutral
Formula: C19H23NO9S2
SMILES:   s1c2c(nc1OC1C(OC(=O)C)C(OC(=O)C)C(OC1OC)CS(=O)(=O)C)cccc2
InChI:   InChI=1/C19H23NO9S2/c1-10(21)26-15-13(9-31(4,23)24)28-18(25-3)17(16(15)27-11(2)22)29-19-20-12-7-5-6-8-14(12)30-19/h5-8,13,15-18H,9H2,1-4H3/t13-,15-,16+,17+,18+/m1/s1

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Potential Energy
Epot(MMFF94)=76.4073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 473.523 g/mol  logS: -3.97919  SlogP: 1.323  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192706  Sterimol/B1: 3.39498  Sterimol/B2: 3.45576  Sterimol/B3: 6.84743
  Sterimol/B4: 9.32768  Sterimol/L: 16.7833 
 
 Surface and Volume Properties
  Accessible surface: 715.065  Positive charged surface: 410.429  Negative charged surface: 304.636  Volume: 402.625
  Hydrophobic surface: 558.777  Hydrophilic surface: 156.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 7  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.