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ENAMINE-ZINC06842479

 MMsINC code: MMs01703299
Type: Neutral
Formula: C17H16N2O6S
SMILES:   s1c(ccc1[N+](=O)[O-])C(OC(C(=O)N1CCOCC1)c1ccccc1)=O
InChI:   InChI=1/C17H16N2O6S/c20-16(18-8-10-24-11-9-18)15(12-4-2-1-3-5-12)25-17(21)13-6-7-14(26-13)19(22)23/h1-7,15H,8-11H2/t15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.389 g/mol  logS: -4.80073  SlogP: 2.5087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136924  Sterimol/B1: 2.53896  Sterimol/B2: 3.55934  Sterimol/B3: 4.49957
  Sterimol/B4: 9.19052  Sterimol/L: 16.2577 
 
 Surface and Volume Properties
  Accessible surface: 599.31  Positive charged surface: 313.31  Negative charged surface: 286  Volume: 322.5
  Hydrophobic surface: 442.708  Hydrophilic surface: 156.602
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.