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PUBCHEM-ZINC04966594

 MMsINC code: MMs03186590
Type: Neutral
Formula: C21H22N6S
SMILES:   s1c2c(nc1C1CCN(CC1)Cc1nnnn1Cc1ccccc1)cccc2
InChI:   InChI=1/C21H22N6S/c1-2-6-16(7-3-1)14-27-20(23-24-25-27)15-26-12-10-17(11-13-26)21-22-18-8-4-5-9-19(18)28-21/h1-9,17H,10-15H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.515 g/mol  logS: -3.47388  SlogP: 4.2435  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0756572  Sterimol/B1: 2.63559  Sterimol/B2: 4.19044  Sterimol/B3: 4.30091
  Sterimol/B4: 7.12146  Sterimol/L: 19.7815 
 
 Surface and Volume Properties
  Accessible surface: 651.331  Positive charged surface: 355.253  Negative charged surface: 262.246  Volume: 368
  Hydrophobic surface: 572.527  Hydrophilic surface: 78.804
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03186591
PUBCHEM-ZINC04966594