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IFLAB-ZINC04032452

 MMsINC code: MMs02007862
Type: Neutral
Formula: C13H13N4S+
SMILES:   S(Cc1cc(ccc1)C)c1ncnc2[nH+]c[nH]c12
InChI:   InChI=1/C13H12N4S/c1-9-3-2-4-10(5-9)6-18-13-11-12(15-7-14-11)16-8-17-13/h2-5,7-8H,6H2,1H3,(H,14,15,16,17)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.5753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.341 g/mol  logS: -5.02203  SlogP: 2.63912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0912994  Sterimol/B1: 2.13808  Sterimol/B2: 2.96941  Sterimol/B3: 5.5914
  Sterimol/B4: 5.65803  Sterimol/L: 14.9378 
 
 Surface and Volume Properties
  Accessible surface: 492.091  Positive charged surface: 343.807  Negative charged surface: 148.285  Volume: 245.125
  Hydrophobic surface: 287.501  Hydrophilic surface: 204.59
 
 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


MMs02007863
IFLAB-ZINC04032452