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ENAMINE-ZINC03346362

 MMsINC code: MMs01386572
Type: Neutral
Formula: C21H20N2OS
SMILES:   s1c(cnc1NC(=O)\C(=C/c1ccccc1)\C)Cc1ccccc1C
InChI:   InChI=1/C21H20N2OS/c1-15-8-6-7-11-18(15)13-19-14-22-21(25-19)23-20(24)16(2)12-17-9-4-3-5-10-17/h3-12,14H,13H2,1-2H3,(H,22,23,24)/b16-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.5042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.47 g/mol  logS: -5.77878  SlogP: 5.08429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0526251  Sterimol/B1: 2.35845  Sterimol/B2: 2.61728  Sterimol/B3: 5.49447
  Sterimol/B4: 6.17751  Sterimol/L: 19.065 
 
 Surface and Volume Properties
  Accessible surface: 620.309  Positive charged surface: 354.525  Negative charged surface: 265.784  Volume: 344.875
  Hydrophobic surface: 557.607  Hydrophilic surface: 62.702
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.