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ASINEX-ZINC04847959

 MMsINC code: MMs00378320
Type: Neutral
Formula: C20H24N6O2S
SMILES:   S(=O)(=O)(NC1CCN(CC1)Cc1ccccc1)c1cc(C)c(-n2nnnc2)cc1
InChI:   InChI=1/C20H24N6O2S/c1-16-13-19(7-8-20(16)26-15-21-23-24-26)29(27,28)22-18-9-11-25(12-10-18)14-17-5-3-2-4-6-17/h2-8,13,15,18,22H,9-12,14H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.5701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.518 g/mol  logS: -3.26995  SlogP: 2.18002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0750695  Sterimol/B1: 2.89964  Sterimol/B2: 4.77283  Sterimol/B3: 5.18213
  Sterimol/B4: 6.13274  Sterimol/L: 19.483 
 
 Surface and Volume Properties
  Accessible surface: 668.677  Positive charged surface: 382.625  Negative charged surface: 253.004  Volume: 378.125
  Hydrophobic surface: 543.714  Hydrophilic surface: 124.963
 
 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: 1
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Ions/Tautomers related molecules


MMs00378321
ASINEX-ZINC04847959