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NANOSIN-ZINC00793676

 MMsINC code: MMs02193118
Type: Ionized
Formula: C19H16N3O2S-
SMILES:   S(c1c(n[nH]c1C)C)c1ccccc1\N=C\c1ccc(cc1)C(=O)[O-]
InChI:   InChI=1/C19H17N3O2S/c1-12-18(13(2)22-21-12)25-17-6-4-3-5-16(17)20-11-14-7-9-15(10-8-14)19(23)24/h3-11H,1-2H3,(H,21,22)(H,23,24)/p-1/b20-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.3209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.422 g/mol  logS: -5.44755  SlogP: 3.29184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147433  Sterimol/B1: 2.41161  Sterimol/B2: 3.56708  Sterimol/B3: 6.59696
  Sterimol/B4: 7.05524  Sterimol/L: 16.4082 
 
 Surface and Volume Properties
  Accessible surface: 608.793  Positive charged surface: 318.167  Negative charged surface: 290.626  Volume: 331.5
  Hydrophobic surface: 450.595  Hydrophilic surface: 158.198
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs02193117
NANOSIN-ZINC00793676