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IBS-ZINC02333899

 MMsINC code: MMs01835269
Type: Neutral
Formula: C21H21N5S
SMILES:   s1c2c(ncnc2NCc2ncccc2)c2c3c(CCC3)c(nc12)CCC
InChI:   InChI=1/C21H21N5S/c1-2-6-16-14-8-5-9-15(14)17-18-19(27-21(17)26-16)20(25-12-24-18)23-11-13-7-3-4-10-22-13/h3-4,7,10,12H,2,5-6,8-9,11H2,1H3,(H,23,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.4124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.5 g/mol  logS: -5.95836  SlogP: 4.95411  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0326193  Sterimol/B1: 2.30463  Sterimol/B2: 3.09449  Sterimol/B3: 4.37053
  Sterimol/B4: 9.1304  Sterimol/L: 18.5126 
 
 Surface and Volume Properties
  Accessible surface: 655.785  Positive charged surface: 457.491  Negative charged surface: 192.841  Volume: 358.5
  Hydrophobic surface: 524.058  Hydrophilic surface: 131.727
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.