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ENAMINE-ZINC06865338

 MMsINC code: MMs01707682
Type: Ionized
Formula: C16H13N2O2S2-
SMILES:   s1c(CC(=O)[O-])c(nc1NCc1ccccc1)-c1sccc1
InChI:   InChI=1/C16H14N2O2S2/c19-14(20)9-13-15(12-7-4-8-21-12)18-16(22-13)17-10-11-5-2-1-3-6-11/h1-8H,9-10H2,(H,17,18)(H,19,20)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.5493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.424 g/mol  logS: -4.88258  SlogP: 3.04247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0633691  Sterimol/B1: 3.6026  Sterimol/B2: 3.81484  Sterimol/B3: 5.24582
  Sterimol/B4: 5.48996  Sterimol/L: 16.3876 
 
 Surface and Volume Properties
  Accessible surface: 561.604  Positive charged surface: 272.478  Negative charged surface: 289.126  Volume: 293.25
  Hydrophobic surface: 442.596  Hydrophilic surface: 119.008
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs01707681
ENAMINE-ZINC06865338