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ASINEX-ZINC03140762

 MMsINC code: MMs00286714
Type: Ionized
Formula: C16H24N4O2S2+2
SMILES:   S(SCc1c[nH+]c(C)c([O-])c1C[NH3+])Cc1c[nH+]c(C)c([O-])c1C[NH3
+]
InChI:   InChI=1/C16H22N4O2S2/c1-9-15(21)13(3-17)11(5-19-9)7-23-24-8-12-6-20-10(2)16(22)14(12)4-18/h5-6,21-22H,3-4,7-8,17-18H2,1-2H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-10.7814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.526 g/mol  logS: -2.3618  SlogP: 1.85024  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0496701  Sterimol/B1: 2.64667  Sterimol/B2: 2.79155  Sterimol/B3: 4.28613
  Sterimol/B4: 7.28587  Sterimol/L: 17.6052 
 
 Surface and Volume Properties
  Accessible surface: 634.466  Positive charged surface: 466.563  Negative charged surface: 167.903  Volume: 345.5
  Hydrophobic surface: 317.464  Hydrophilic surface: 317.002
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 4
  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:


MMs00286713
ASINEX-ZINC03140762