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CHEMBLOCK-ZINC00092894

 MMsINC code: MMs00496606
Type: Ionized
Formula: C14H21N4S2+
SMILES:   s1cc(nc1C)CN1CC[NH+](CC1)Cc1nc(sc1)C
InChI:   InChI=1/C14H20N4S2/c1-11-15-13(9-19-11)7-17-3-5-18(6-4-17)8-14-10-20-12(2)16-14/h9-10H,3-8H2,1-2H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.8367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.482 g/mol  logS: -1.07625  SlogP: 1.64994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110793  Sterimol/B1: 2.17739  Sterimol/B2: 3.91498  Sterimol/B3: 3.96226
  Sterimol/B4: 6.62944  Sterimol/L: 16.8447 
 
 Surface and Volume Properties
  Accessible surface: 574.89  Positive charged surface: 383.712  Negative charged surface: 191.178  Volume: 300.125
  Hydrophobic surface: 534.872  Hydrophilic surface: 40.018
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs00496604
CHEMBLOCK-ZINC00092894