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ENAMINE-ZINC03495163

 MMsINC code: MMs01473455
Type: Neutral
Formula: C15H14N2O5S
SMILES:   s1c(ccc1[N+](=O)[O-])C(OC(C(=O)Nc1ccc(cc1)C)C)=O
InChI:   InChI=1/C15H14N2O5S/c1-9-3-5-11(6-4-9)16-14(18)10(2)22-15(19)12-7-8-13(23-12)17(20)21/h3-8,10H,1-2H3,(H,16,18)/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.4872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.352 g/mol  logS: -5.47233  SlogP: 3.14872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.037793  Sterimol/B1: 2.83809  Sterimol/B2: 3.82248  Sterimol/B3: 4.00427
  Sterimol/B4: 6.15822  Sterimol/L: 18.4736 
 
 Surface and Volume Properties
  Accessible surface: 577.301  Positive charged surface: 267.197  Negative charged surface: 310.104  Volume: 289.25
  Hydrophobic surface: 402.771  Hydrophilic surface: 174.53
 
 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.