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CHEMBRIDGE-ZINC02860019

 MMsINC code: MMs00728172
Type: Neutral
Formula: C13H15N3O7S
SMILES:   S(CCC(NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C(OC)=O)C
InChI:   InChI=1/C13H15N3O7S/c1-23-13(18)11(3-4-24-2)14-12(17)8-5-9(15(19)20)7-10(6-8)16(21)22/h5-7,11H,3-4H2,1-2H3,(H,14,17)/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.6097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.343 g/mol  logS: -4.71329  SlogP: 1.5275  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138891  Sterimol/B1: 2.19389  Sterimol/B2: 4.16797  Sterimol/B3: 5.00354
  Sterimol/B4: 10.6297  Sterimol/L: 14.4705 
 
 Surface and Volume Properties
  Accessible surface: 594.5  Positive charged surface: 282.544  Negative charged surface: 311.955  Volume: 295
  Hydrophobic surface: 329.463  Hydrophilic surface: 265.037
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.