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PUBCHEM-ZINC05719733

 MMsINC code: MMs03357860
Type: Ionized
Formula: C10H16N5OS2+
SMILES:   s1ccnc1NC(=O)C(=S)NN1CC[NH+](CC1)C
InChI:   InChI=1/C10H15N5OS2/c1-14-3-5-15(6-4-14)13-9(17)8(16)12-10-11-2-7-18-10/h2,7H,3-6H2,1H3,(H,13,17)(H,11,12,16)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.9814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.404 g/mol  logS: -2.07951  SlogP: -1.2561  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0512434  Sterimol/B1: 3.39245  Sterimol/B2: 3.63472  Sterimol/B3: 3.68667
  Sterimol/B4: 4.22993  Sterimol/L: 17.0201 
 
 Surface and Volume Properties
  Accessible surface: 512.163  Positive charged surface: 355.595  Negative charged surface: 156.567  Volume: 257.375
  Hydrophobic surface: 320.287  Hydrophilic surface: 191.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs03357859
PUBCHEM-ZINC05719733