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PUBCHEM-ZINC05833916

 MMsINC code: MMs03406947
Type: Ionized
Formula: C8H15N4OS+
SMILES:   S=C(NCCOCc1[nH+]c[nH]c1)NC
InChI:   InChI=1/C8H14N4OS/c1-9-8(14)11-2-3-13-5-7-4-10-6-12-7/h4,6H,2-3,5H2,1H3,(H,10,12)(H2,9,11,14)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.90078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.301 g/mol  logS: -1.46426  SlogP: -0.2943  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0758108  Sterimol/B1: 2.53031  Sterimol/B2: 2.93411  Sterimol/B3: 3.8715
  Sterimol/B4: 6.33622  Sterimol/L: 13.7951 
 
 Surface and Volume Properties
  Accessible surface: 468.074  Positive charged surface: 399.768  Negative charged surface: 68.3057  Volume: 208.25
  Hydrophobic surface: 245.921  Hydrophilic surface: 222.153
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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:


MMs03406946
PUBCHEM-ZINC05833916