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IBS-ZINC02335843

 MMsINC code: MMs01835831
Type: Neutral
Formula: C22H19N6S+
SMILES:   S(Cc1[nH+]c2c([nH]1)cccc2)c1nnc(n1-c1ccc(cc1)C)-c1ccncc1
InChI:   InChI=1/C22H18N6S/c1-15-6-8-17(9-7-15)28-21(16-10-12-23-13-11-16)26-27-22(28)29-14-20-24-18-4-2-3-5-19(18)25-20/h2-13H,14H2,1H3,(H,24,25)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.4357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.502 g/mol  logS: -7.22086  SlogP: 4.49182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0573724  Sterimol/B1: 2.20061  Sterimol/B2: 3.69331  Sterimol/B3: 4.28907
  Sterimol/B4: 9.73607  Sterimol/L: 18.8061 
 
 Surface and Volume Properties
  Accessible surface: 681.792  Positive charged surface: 431.721  Negative charged surface: 250.072  Volume: 380.125
  Hydrophobic surface: 522.718  Hydrophilic surface: 159.074
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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


MMs01835832
IBS-ZINC02335843