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ENAMINE-ZINC03534081

 MMsINC code: MMs01495295
Type: Tautomer
Formula: C22H20N4O3S2
SMILES:   s1cccc1-c1c2c(sc1)nc(nc2Nc1cc2OCOc2cc1)CN1CCOCC1
InChI:   InChI=1/C22H20N4O3S2/c1-2-18(30-9-1)15-12-31-22-20(15)21(23-14-3-4-16-17(10-14)29-13-28-16)24-19(25-22)11-26-5-7-27-8-6-26/h1-4,9-10,12H,5-8,11,13H2,(H,23,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.559 g/mol  logS: -6.48303  SlogP: 4.9907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0960859  Sterimol/B1: 3.72971  Sterimol/B2: 3.83667  Sterimol/B3: 4.37009
  Sterimol/B4: 10.4609  Sterimol/L: 15.6648 
 
 Surface and Volume Properties
  Accessible surface: 685.569  Positive charged surface: 435.845  Negative charged surface: 244.897  Volume: 394.125
  Hydrophobic surface: 578.596  Hydrophilic surface: 106.973
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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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Parent related molecule:


MMs01495294
ENAMINE-ZINC03534081