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OTAVA-ZINC00954837

 MMsINC code: MMs02558018
Type: Neutral
Formula: C22H19N5O5S
SMILES:   S(=O)(=O)(Nc1nc(ccn1)C)c1ccc(NC(=O)c2cc(N3C(=O)CCC3=O)ccc2)c
c1
InChI:   InChI=1/C22H19N5O5S/c1-14-11-12-23-22(24-14)26-33(31,32)18-7-5-16(6-8-18)25-21(30)15-3-2-4-17(13-15)27-19(28)9-10-20(27)29/h2-8,11-13H,9-10H2,1H3,(H,25,30)(H,23,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.4409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.49 g/mol  logS: -5.23079  SlogP: 2.49152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0491222  Sterimol/B1: 2.41796  Sterimol/B2: 3.53041  Sterimol/B3: 5.98848
  Sterimol/B4: 7.66243  Sterimol/L: 21.2709 
 
 Surface and Volume Properties
  Accessible surface: 728.604  Positive charged surface: 406.178  Negative charged surface: 322.427  Volume: 400
  Hydrophobic surface: 503.28  Hydrophilic surface: 225.324
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.