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PUBCHEM-ZINC04772463

 MMsINC code: MMs03168806
Type: Neutral
Formula: C7H11N5O2S
SMILES:   S(CCn1c(ncc1[N+](=O)[O-])C)C(N)=N
InChI:   InChI=1/C7H11N5O2S/c1-5-10-4-6(12(13)14)11(5)2-3-15-7(8)9/h4H,2-3H2,1H3,(H3,8,9)

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Potential Energy
Epot(MMFF94)=-1.24326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.264 g/mol  logS: -2.50405  SlogP: 0.99279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108383  Sterimol/B1: 1.307  Sterimol/B2: 4.7296  Sterimol/B3: 5.08663
  Sterimol/B4: 5.43393  Sterimol/L: 12.4594 
 
 Surface and Volume Properties
  Accessible surface: 419.411  Positive charged surface: 239.36  Negative charged surface: 180.051  Volume: 195.875
  Hydrophobic surface: 178.58  Hydrophilic surface: 240.831
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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.