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PUBCHEM-ZINC00000994

 MMsINC code: MMs02625306
Type: Neutral
Formula: C12H16ClN4S+
SMILES:   ClCCc1sc[n+](Cc2cnc(nc2N)C)c1C
InChI:   InChI=1/C12H16ClN4S/c1-8-11(3-4-13)18-7-17(8)6-10-5-15-9(2)16-12(10)14/h5,7H,3-4,6H2,1-2H3,(H2,14,15,16)/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.9392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.807 g/mol  logS: -2.08594  SlogP: 2.12061  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.111854  Sterimol/B1: 2.69935  Sterimol/B2: 2.74469  Sterimol/B3: 4.68164
  Sterimol/B4: 5.67252  Sterimol/L: 15.3496 
 
 Surface and Volume Properties
  Accessible surface: 488.929  Positive charged surface: 295.966  Negative charged surface: 192.964  Volume: 259.625
  Hydrophobic surface: 304.048  Hydrophilic surface: 184.881
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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: no related molecules available.