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PUBCHEM-ZINC05847078

 MMsINC code: MMs03414318
Type: Neutral
Formula: C7H17N4O3S+
SMILES:   S(O)(=O)(=O)CCN1CC[N+](CC1)=C(N)N
InChI:   InChI=1/C7H16N4O3S/c8-7(9)11-3-1-10(2-4-11)5-6-15(12,13)14/h1-6H2,(H4,8,9,12,13,14)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-23.6507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.304 g/mol  logS: 0.15202  SlogP: -3.09  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0649242  Sterimol/B1: 2.37325  Sterimol/B2: 3.23349  Sterimol/B3: 3.72706
  Sterimol/B4: 5.0701  Sterimol/L: 13.9625 
 
 Surface and Volume Properties
  Accessible surface: 431.069  Positive charged surface: 314.855  Negative charged surface: 116.214  Volume: 202.5
  Hydrophobic surface: 188.825  Hydrophilic surface: 242.244
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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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Ions/Tautomers related molecules: no related molecules available.