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CHEMDIV-ZINC04144071

 MMsINC code: MMs00929273
Type: Tautomer
Formula: C20H17N6S2+
SMILES:   S(Cc1ccc(cc1)CSc1[nH+]c2ncccc2[nH]1)c1[nH]c2ncccc2n1
InChI:   InChI=1/C20H16N6S2/c1-3-15-17(21-9-1)25-19(23-15)27-11-13-5-7-14(8-6-13)12-28-20-24-16-4-2-10-22-18(16)26-20/h1-10H,11-12H2,(H,21,23,25)(H,22,24,26)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.7704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.53 g/mol  logS: -8.93981  SlogP: 4.7657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0199604  Sterimol/B1: 3.31331  Sterimol/B2: 3.45901  Sterimol/B3: 4.32923
  Sterimol/B4: 4.38892  Sterimol/L: 24.2225 
 
 Surface and Volume Properties
  Accessible surface: 699.995  Positive charged surface: 444.86  Negative charged surface: 255.134  Volume: 369.25
  Hydrophobic surface: 455.918  Hydrophilic surface: 244.077
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 0
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Parent related molecule:


MMs00929272
CHEMDIV-ZINC04144071