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IFLAB-ZINC05143226

 MMsINC code: MMs02070126
Type: Neutral
Formula: C15H12N5S+
SMILES:   S(CC#N)c1nnc(cc1)-c1ccc(-n2cc[nH+]c2)cc1
InChI:   InChI=1/C15H11N5S/c16-7-10-21-15-6-5-14(18-19-15)12-1-3-13(4-2-12)20-9-8-17-11-20/h1-6,8-9,11H,10H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.3377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.362 g/mol  logS: -4.52247  SlogP: 2.36408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00937299  Sterimol/B1: 2.54163  Sterimol/B2: 2.76502  Sterimol/B3: 2.83938
  Sterimol/B4: 5.2405  Sterimol/L: 19.8565 
 
 Surface and Volume Properties
  Accessible surface: 542.008  Positive charged surface: 332.982  Negative charged surface: 204.015  Volume: 278.75
  Hydrophobic surface: 261.798  Hydrophilic surface: 280.21
 
 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


MMs02070127
IFLAB-ZINC05143226