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ENAMINE-ZINC02633935

 MMsINC code: MMs01264222
Type: Neutral
Formula: C17H16N2OS
SMILES:   s1c2cc(ccc2nc1)C(=O)Nc1ccccc1C(C)C
InChI:   InChI=1/C17H16N2OS/c1-11(2)13-5-3-4-6-14(13)19-17(20)12-7-8-15-16(9-12)21-10-18-15/h3-11H,1-2H3,(H,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.394 g/mol  logS: -5.23089  SlogP: 4.672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0450236  Sterimol/B1: 2.42538  Sterimol/B2: 2.56403  Sterimol/B3: 4.80261
  Sterimol/B4: 7.48348  Sterimol/L: 15.946 
 
 Surface and Volume Properties
  Accessible surface: 529.254  Positive charged surface: 297.884  Negative charged surface: 231.369  Volume: 283.5
  Hydrophobic surface: 402.726  Hydrophilic surface: 126.528
 
 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.