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IBS-ZINC02217326

 MMsINC code: MMs01805989
Type: Neutral
Formula: C22H22N4O6S
SMILES:   S(CCC(O)=O)c1nc2N(C)C(=O)NC(=O)c2n1CC(O)COc1c2c(ccc1)cccc2
InChI:   InChI=1/C22H22N4O6S/c1-25-19-18(20(30)24-21(25)31)26(22(23-19)33-10-9-17(28)29)11-14(27)12-32-16-8-4-6-13-5-2-3-7-15(13)16/h2-8,14,27H,9-12H2,1H3,(H,28,29)(H,24,30,31)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.2279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.506 g/mol  logS: -5.81528  SlogP: 2.609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0921747  Sterimol/B1: 4.12613  Sterimol/B2: 4.24545  Sterimol/B3: 5.8235
  Sterimol/B4: 10.1244  Sterimol/L: 18.3262 
 
 Surface and Volume Properties
  Accessible surface: 741.741  Positive charged surface: 461.418  Negative charged surface: 268.776  Volume: 414.25
  Hydrophobic surface: 461.157  Hydrophilic surface: 280.584
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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: 0
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Ions/Tautomers related molecules


MMs01805990
IBS-ZINC02217326