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MAYBRIDGE-ZINC04306717

 MMsINC code: MMs02164928
Type: Neutral
Formula: C10H11N3O4S
SMILES:   S1CC(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1
InChI:   InChI=1/C10H11N3O4S/c14-12(15)8-1-2-9(10(5-8)13(16)17)11-7-3-4-18-6-7/h1-2,5,7,11H,3-4,6H2/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.6561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.281 g/mol  logS: -4.10429  SlogP: 2.4204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0663035  Sterimol/B1: 2.51794  Sterimol/B2: 3.05754  Sterimol/B3: 4.11202
  Sterimol/B4: 6.75729  Sterimol/L: 13.7467 
 
 Surface and Volume Properties
  Accessible surface: 445.83  Positive charged surface: 200.123  Negative charged surface: 245.707  Volume: 218.875
  Hydrophobic surface: 238.231  Hydrophilic surface: 207.599
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.