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ASINEX-ZINC04861020

 MMsINC code: MMs00387708
Type: Neutral
Formula: C19H24N6O3S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)N(CC=C)CC=C)c1ccc(-n2nnnc2)cc1
InChI:   InChI=1/C19H24N6O3S/c1-3-11-23(12-4-2)19(26)16-9-13-24(14-10-16)29(27,28)18-7-5-17(6-8-18)25-15-20-21-22-25/h3-8,15-16H,1-2,9-14H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.6981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.506 g/mol  logS: -2.33479  SlogP: 1.2636  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0716842  Sterimol/B1: 2.31589  Sterimol/B2: 3.70045  Sterimol/B3: 5.03799
  Sterimol/B4: 7.47405  Sterimol/L: 19.7308 
 
 Surface and Volume Properties
  Accessible surface: 655.751  Positive charged surface: 355.854  Negative charged surface: 266.628  Volume: 380.75
  Hydrophobic surface: 444.602  Hydrophilic surface: 211.149
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1
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Ions/Tautomers related molecules: no related molecules available.