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NCID-ZINC01663520

 MMsINC code: MMs02299907
Type: Neutral
Formula: C22H17IN2O4S
SMILES:   Ic1cc2c(N=C(N(C2=O)c2ccc(OCC(OCC)=O)cc2)c2sccc2)cc1
InChI:   InChI=1/C22H17IN2O4S/c1-2-28-20(26)13-29-16-8-6-15(7-9-16)25-21(19-4-3-11-30-19)24-18-10-5-14(23)12-17(18)22(25)27/h3-12H,2,13H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 532.358 g/mol  logS: -7.26117  SlogP: 5.0333  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0373507  Sterimol/B1: 2.23819  Sterimol/B2: 5.52531  Sterimol/B3: 5.77336
  Sterimol/B4: 7.67842  Sterimol/L: 21.387 
 
 Surface and Volume Properties
  Accessible surface: 717.655  Positive charged surface: 373.011  Negative charged surface: 344.644  Volume: 399.125
  Hydrophobic surface: 599.318  Hydrophilic surface: 118.337
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.