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CHEMDIV-ZINC06876522

 MMsINC code: MMs01051596
Type: Neutral
Formula: C16H15N3O3S
SMILES:   s1cccc1-c1onc(c1)COCC(=O)NCc1cccnc1
InChI:   InChI=1/C16H15N3O3S/c20-16(18-9-12-3-1-5-17-8-12)11-21-10-13-7-14(22-19-13)15-4-2-6-23-15/h1-8H,9-11H2,(H,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.1369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.38 g/mol  logS: -3.00041  SlogP: 3.1639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.02272  Sterimol/B1: 2.50211  Sterimol/B2: 4.6154  Sterimol/B3: 4.73631
  Sterimol/B4: 4.93492  Sterimol/L: 20.7608 
 
 Surface and Volume Properties
  Accessible surface: 601.253  Positive charged surface: 364.786  Negative charged surface: 236.467  Volume: 297.375
  Hydrophobic surface: 491.382  Hydrophilic surface: 109.871
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.