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CHEMBLOCK-ZINC02839571

 MMsINC code: MMs00533793
Type: Neutral
Formula: C24H22N2S
SMILES:   s1c2cc(ccc2nc1-c1ccc(\N=C\c2ccc(cc2)C(C)C)cc1)C
InChI:   InChI=1/C24H22N2S/c1-16(2)19-7-5-18(6-8-19)15-25-21-11-9-20(10-12-21)24-26-22-13-4-17(3)14-23(22)27-24/h4-16H,1-3H3/b25-15+

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Potential Energy
Epot(MMFF94)=86.1925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.52 g/mol  logS: -8.65867  SlogP: 7.14572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0133665  Sterimol/B1: 3.09345  Sterimol/B2: 3.31246  Sterimol/B3: 3.31906
  Sterimol/B4: 4.75737  Sterimol/L: 23.3977 
 
 Surface and Volume Properties
  Accessible surface: 694.403  Positive charged surface: 407.904  Negative charged surface: 286.499  Volume: 376.625
  Hydrophobic surface: 614.292  Hydrophilic surface: 80.111
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.