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CHEMDIV-ZINC06804728

 MMsINC code: MMs01031918
Type: Neutral
Formula: C16H16N2OS
SMILES:   s1c2cc(n(c2cc1C)C)C(=O)NCc1ccccc1
InChI:   InChI=1/C16H16N2OS/c1-11-8-13-15(20-11)9-14(18(13)2)16(19)17-10-12-6-4-3-5-7-12/h3-9H,10H2,1-2H3,(H,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.1174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.383 g/mol  logS: -3.57168  SlogP: 4.10382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0448649  Sterimol/B1: 2.89031  Sterimol/B2: 3.59525  Sterimol/B3: 3.6366
  Sterimol/B4: 6.31225  Sterimol/L: 16.7795 
 
 Surface and Volume Properties
  Accessible surface: 541.143  Positive charged surface: 311.734  Negative charged surface: 229.41  Volume: 277
  Hydrophobic surface: 492.3  Hydrophilic surface: 48.843
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.