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ENAMINE-ZINC06083558

 MMsINC code: MMs01653653
Type: Neutral
Formula: C15H13N3O6S
SMILES:   s1c(ccc1[N+](=O)[O-])C(OCC(=O)NC(=O)NCc1ccccc1)=O
InChI:   InChI=1/C15H13N3O6S/c19-12(17-15(21)16-8-10-4-2-1-3-5-10)9-24-14(20)11-6-7-13(25-11)18(22)23/h1-7H,8-9H2,(H2,16,17,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.35 g/mol  logS: -4.84377  SlogP: 2.1055  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0222706  Sterimol/B1: 3.52949  Sterimol/B2: 3.61715  Sterimol/B3: 3.61878
  Sterimol/B4: 5.43218  Sterimol/L: 21.7864 
 
 Surface and Volume Properties
  Accessible surface: 619.991  Positive charged surface: 295.331  Negative charged surface: 324.66  Volume: 303.375
  Hydrophobic surface: 384.143  Hydrophilic surface: 235.848
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.