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PUBCHEM-ZINC05019144

 MMsINC code: MMs03189974
Type: Ionized
Formula: C8H12N5S2+
SMILES:   s1cc(nc1NC(=[NH2+])N)CSCCC#N
InChI:   InChI=1/C8H11N5S2/c9-2-1-3-14-4-6-5-15-8(12-6)13-7(10)11/h5H,1,3-4H2,(H4,10,11,12,13)/p+1

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Potential Energy
Epot(MMFF94)=-70.6896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.351 g/mol  logS: -2.55957  SlogP: 0.042084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0363152  Sterimol/B1: 2.3609  Sterimol/B2: 2.95945  Sterimol/B3: 3.05276
  Sterimol/B4: 6.59065  Sterimol/L: 15.8806 
 
 Surface and Volume Properties
  Accessible surface: 473.513  Positive charged surface: 301.31  Negative charged surface: 172.203  Volume: 215.625
  Hydrophobic surface: 195.48  Hydrophilic surface: 278.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1
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Parent related molecule:


MMs03189973
PUBCHEM-ZINC05019144