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IBS-ZINC02217326

 MMsINC code: MMs01805990
Type: Ionized
Formula: C22H21N4O6S-
SMILES:   S(CCC(=O)[O-])c1nc2N(C)C(=O)NC(=O)c2n1CC(O)COc1c2c(ccc1)cccc
2
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)/p-1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.6419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 469.498 g/mol  logS: -6.07573  SlogP: 1.2743  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0806536  Sterimol/B1: 2.44478  Sterimol/B2: 4.24875  Sterimol/B3: 5.65766
  Sterimol/B4: 10.2556  Sterimol/L: 17.7632 
 
 Surface and Volume Properties
  Accessible surface: 737.742  Positive charged surface: 435.666  Negative charged surface: 290.99  Volume: 414.375
  Hydrophobic surface: 462.889  Hydrophilic surface: 274.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 2  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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Parent related molecule:


MMs01805989
IBS-ZINC02217326