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IFLAB-ZINC00954183

 MMsINC code: MMs01982055
Type: Neutral
Formula: C21H17N3OS
SMILES:   s1c(cnc1NC(=O)\C(=C\c1ccc(cc1)C)\C#N)Cc1ccccc1
InChI:   InChI=1/C21H17N3OS/c1-15-7-9-17(10-8-15)11-18(13-22)20(25)24-21-23-14-19(26-21)12-16-5-3-2-4-6-16/h2-11,14H,12H2,1H3,(H,23,24,25)/b18-11+

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Potential Energy
Epot(MMFF94)=83.2134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.453 g/mol  logS: -6.14879  SlogP: 4.58797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0378533  Sterimol/B1: 3.62589  Sterimol/B2: 3.9168  Sterimol/B3: 4.34774
  Sterimol/B4: 4.97268  Sterimol/L: 20.1012 
 
 Surface and Volume Properties
  Accessible surface: 644.403  Positive charged surface: 355.298  Negative charged surface: 289.105  Volume: 348.5
  Hydrophobic surface: 528.211  Hydrophilic surface: 116.192
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.