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IBS-ZINC00242160

 MMsINC code: MMs01733525
Type: Neutral
Formula: C7H5N3O2S
SMILES:   s1nc2c(n1)ccc(C)c2[N+](=O)[O-]
InChI:   InChI=1/C7H5N3O2S/c1-4-2-3-5-6(9-13-8-5)7(4)10(11)12/h2-3H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.0362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.202 g/mol  logS: -2.84533  SlogP: 1.90792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0543758  Sterimol/B1: 2.85543  Sterimol/B2: 2.87398  Sterimol/B3: 3.57005
  Sterimol/B4: 4.82826  Sterimol/L: 9.98694 
 
 Surface and Volume Properties
  Accessible surface: 343.046  Positive charged surface: 169.053  Negative charged surface: 173.993  Volume: 154.75
  Hydrophobic surface: 150.831  Hydrophilic surface: 192.215
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.