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ASINEX-ZINC04866100

 MMsINC code: MMs00389698
Type: Neutral
Formula: C25H20N2S
SMILES:   s1cccc1C1N(N=C(C1)c1ccc(cc1)-c1ccccc1)c1ccccc1
InChI:   InChI=1/C25H20N2S/c1-3-8-19(9-4-1)20-13-15-21(16-14-20)23-18-24(25-12-7-17-28-25)27(26-23)22-10-5-2-6-11-22/h1-17,24H,18H2/t24-/m1/s1

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Potential Energy
Epot(MMFF94)=121.984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.515 g/mol  logS: -7.413  SlogP: 6.8663  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0330067  Sterimol/B1: 3.66394  Sterimol/B2: 4.25942  Sterimol/B3: 5.79233
  Sterimol/B4: 5.79529  Sterimol/L: 19.0963 
 
 Surface and Volume Properties
  Accessible surface: 663.012  Positive charged surface: 326.267  Negative charged surface: 325.673  Volume: 381.375
  Hydrophobic surface: 651.172  Hydrophilic surface: 11.84
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.