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CHEMBRIDGE-ZINC03879710

 MMsINC code: MMs00756223
Type: Neutral
Formula: C13H17N3O6S
SMILES:   S(CCC(Nc1c([N+](=O)[O-])cc(cc1[N+](=O)[O-])C)C(OC)=O)C
InChI:   InChI=1/C13H17N3O6S/c1-8-6-10(15(18)19)12(11(7-8)16(20)21)14-9(4-5-23-3)13(17)22-2/h6-7,9,14H,4-5H2,1-3H3/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=178.262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.36 g/mol  logS: -4.83754  SlogP: 2.51802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166202  Sterimol/B1: 2.43696  Sterimol/B2: 4.10969  Sterimol/B3: 5.49179
  Sterimol/B4: 8.00054  Sterimol/L: 15.2842 
 
 Surface and Volume Properties
  Accessible surface: 556.177  Positive charged surface: 305.828  Negative charged surface: 250.349  Volume: 293.375
  Hydrophobic surface: 372.861  Hydrophilic surface: 183.316
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.