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IFLAB-ZINC04033975

 MMsINC code: MMs02009006
Type: Neutral
Formula: C13H11N4S2+
SMILES:   s1c(cnc1CC#N)CSc1[nH+]c2c([nH]1)cccc2
InChI:   InChI=1/C13H10N4S2/c14-6-5-12-15-7-9(19-12)8-18-13-16-10-3-1-2-4-11(10)17-13/h1-4,7H,5,8H2,(H,16,17)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.2545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.391 g/mol  logS: -4.438  SlogP: 3.06325  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0256541  Sterimol/B1: 3.26374  Sterimol/B2: 4.05894  Sterimol/B3: 4.11406
  Sterimol/B4: 4.35607  Sterimol/L: 16.7844 
 
 Surface and Volume Properties
  Accessible surface: 524.895  Positive charged surface: 307.011  Negative charged surface: 217.884  Volume: 257.5
  Hydrophobic surface: 310.414  Hydrophilic surface: 214.481
 
 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


MMs02009007
IFLAB-ZINC04033975