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NCID-ZINC01694197

 MMsINC code: MMs02325471
Type: Neutral
Formula: C13H19N4O2S+
SMILES:   s1c[n+](Cc2cnc(OCC)nc2N)c(C)c1CCO
InChI:   InChI=1/C13H19N4O2S/c1-3-19-13-15-6-10(12(14)16-13)7-17-8-20-11(4-5-18)9(17)2/h6,8,18H,3-5,7H2,1-2H3,(H2,14,15,16)/q+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.4889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.387 g/mol  logS: -2.10516  SlogP: 0.96439  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0760071  Sterimol/B1: 2.45554  Sterimol/B2: 3.20789  Sterimol/B3: 4.33689
  Sterimol/B4: 6.73314  Sterimol/L: 16.6514 
 
 Surface and Volume Properties
  Accessible surface: 527.958  Positive charged surface: 383.987  Negative charged surface: 143.971  Volume: 274.625
  Hydrophobic surface: 330.626  Hydrophilic surface: 197.332
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.