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MAYBRIDGE-ZINC01034149

 MMsINC code: MMs02150633
Type: Neutral
Formula: C18H21N3O6S
SMILES:   S(=O)(=O)(N1CCN(CC1)C(=O)C1Oc2c(OC1)cccc2)c1c(noc1C)C
InChI:   InChI=1/C18H21N3O6S/c1-12-17(13(2)27-19-12)28(23,24)21-9-7-20(8-10-21)18(22)16-11-25-14-5-3-4-6-15(14)26-16/h3-6,16H,7-11H2,1-2H3/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=106.207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.447 g/mol  logS: -2.83093  SlogP: 0.96434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0771338  Sterimol/B1: 2.90473  Sterimol/B2: 3.05113  Sterimol/B3: 4.77538
  Sterimol/B4: 7.1027  Sterimol/L: 17.7595 
 
 Surface and Volume Properties
  Accessible surface: 622.798  Positive charged surface: 360.845  Negative charged surface: 261.953  Volume: 349.75
  Hydrophobic surface: 500.566  Hydrophilic surface: 122.232
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.