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ENAMINE-ZINC03406076

 MMsINC code: MMs01422855
Type: Neutral
Formula: C16H13N4S2+
SMILES:   s1c2ncnc(Sc3[nH+]ccn3C)c2cc1-c1ccccc1
InChI:   InChI=1/C16H12N4S2/c1-20-8-7-17-16(20)22-15-12-9-13(11-5-3-2-4-6-11)21-14(12)18-10-19-15/h2-10H,1H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.7162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.44 g/mol  logS: -7.17995  SlogP: 4.0213  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0210982  Sterimol/B1: 1.969  Sterimol/B2: 2.69163  Sterimol/B3: 3.24344
  Sterimol/B4: 8.27652  Sterimol/L: 17.0578 
 
 Surface and Volume Properties
  Accessible surface: 549.753  Positive charged surface: 359.179  Negative charged surface: 185.678  Volume: 293.75
  Hydrophobic surface: 398.273  Hydrophilic surface: 151.48
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs01422856
ENAMINE-ZINC03406076