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NCID-ZINC05848091

 MMsINC code: MMs02507172
Type: Ionized
Formula: C16H27Cl2N6OS2+3
SMILES:   Clc1sc(nc1-c1sc(Cl)c(n1)C(=O)NCCC[NH2+]CCCC[NH3+])CC[NH3+]
InChI:   InChI=1/C16H24Cl2N6OS2/c17-13-11(15(25)22-9-3-8-21-7-2-1-5-19)24-16(27-13)12-14(18)26-10(23-12)4-6-20/h21H,1-9,19-20H2,(H,22,25)/p+3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.6371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.471 g/mol  logS: -3.7174  SlogP: 0.06317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0276447  Sterimol/B1: 3.80591  Sterimol/B2: 4.13031  Sterimol/B3: 4.27161
  Sterimol/B4: 6.50695  Sterimol/L: 24.7885 
 
 Surface and Volume Properties
  Accessible surface: 770.293  Positive charged surface: 536.738  Negative charged surface: 233.555  Volume: 403
  Hydrophobic surface: 518.421  Hydrophilic surface: 251.872
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 3
  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: 0
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Parent related molecule:


MMs02507171
NCID-ZINC05848091