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ENAMINE-ZINC05256898

 MMsINC code: MMs01602401
Type: Neutral
Formula: C22H24N4O2S
SMILES:   s1c2c(nc1C1CCN(CC1)C(C(=O)NC(=O)NC)c1ccccc1)cccc2
InChI:   InChI=1/C22H24N4O2S/c1-23-22(28)25-20(27)19(15-7-3-2-4-8-15)26-13-11-16(12-14-26)21-24-17-9-5-6-10-18(17)29-21/h2-10,16,19H,11-14H2,1H3,(H2,23,25,27,28)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.0336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.526 g/mol  logS: -4.43067  SlogP: 3.7681  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0639144  Sterimol/B1: 2.42468  Sterimol/B2: 3.64009  Sterimol/B3: 4.23645
  Sterimol/B4: 9.59315  Sterimol/L: 20.1382 
 
 Surface and Volume Properties
  Accessible surface: 687.859  Positive charged surface: 452.712  Negative charged surface: 235.148  Volume: 385.25
  Hydrophobic surface: 582.784  Hydrophilic surface: 105.075
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules


MMs01602402
ENAMINE-ZINC05256898