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ENAMINE-ZINC04660981

 MMsINC code: MMs01550873
Type: Neutral
Formula: C16H11N3O4S
SMILES:   s1c([N+](=O)[O-])cnc1NC(=O)c1cc(Oc2ccccc2)ccc1
InChI:   InChI=1/C16H11N3O4S/c20-15(18-16-17-10-14(24-16)19(21)22)11-5-4-8-13(9-11)23-12-6-2-1-3-7-12/h1-10H,(H,17,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.1291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.347 g/mol  logS: -5.71044  SlogP: 4.0959  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0471724  Sterimol/B1: 2.1912  Sterimol/B2: 3.0077  Sterimol/B3: 4.65062
  Sterimol/B4: 7.18074  Sterimol/L: 18.4539 
 
 Surface and Volume Properties
  Accessible surface: 566.379  Positive charged surface: 267.632  Negative charged surface: 298.747  Volume: 289.25
  Hydrophobic surface: 420.433  Hydrophilic surface: 145.946
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.