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NIH-ZINC05796317

 MMsINC code: MMs02536921
Type: Neutral
Formula: C20H20N6O2S
SMILES:   S(=O)(=O)(N)c1ccc(cc1)CCNc1ncnc2n(ncc12)-c1cc(ccc1)C
InChI:   InChI=1/C20H20N6O2S/c1-14-3-2-4-16(11-14)26-20-18(12-25-26)19(23-13-24-20)22-10-9-15-5-7-17(8-6-15)29(21,27)28/h2-8,11-13H,9-10H2,1H3,(H2,21,27,28)(H,22,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.9563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.486 g/mol  logS: -5.69045  SlogP: 2.42589  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0231309  Sterimol/B1: 2.76522  Sterimol/B2: 3.03689  Sterimol/B3: 4.37856
  Sterimol/B4: 5.78732  Sterimol/L: 23.0276 
 
 Surface and Volume Properties
  Accessible surface: 691.492  Positive charged surface: 419.365  Negative charged surface: 266.591  Volume: 369.5
  Hydrophobic surface: 477.284  Hydrophilic surface: 214.208
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs02536922
NIH-ZINC05796317