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PUBCHEM-ZINC00570361

 MMsINC code: MMs02706412
Type: Neutral
Formula: C20H22N2OS
SMILES:   s1c2CC(CCc2c(C#N)c1NC(=O)c1ccc(cc1)C(C)C)C
InChI:   InChI=1/C20H22N2OS/c1-12(2)14-5-7-15(8-6-14)19(23)22-20-17(11-21)16-9-4-13(3)10-18(16)24-20/h5-8,12-13H,4,9-10H2,1-3H3,(H,22,23)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=78.5188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.475 g/mol  logS: -6.7792  SlogP: 5.12022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0218901  Sterimol/B1: 3.34389  Sterimol/B2: 3.50211  Sterimol/B3: 3.7449
  Sterimol/B4: 6.53496  Sterimol/L: 19.3712 
 
 Surface and Volume Properties
  Accessible surface: 611.342  Positive charged surface: 389.4  Negative charged surface: 221.942  Volume: 338.5
  Hydrophobic surface: 454.525  Hydrophilic surface: 156.817
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.