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ASINEX-ZINC04124556

 MMsINC code: MMs00305718
Type: Neutral
Formula: C24H20N4S
SMILES:   s1cccc1C=1NN=C(c2c(N=1)c1c(cc2)cccc1)c1ccc(N(C)C)cc1
InChI:   InChI=1/C24H20N4S/c1-28(2)18-12-9-17(10-13-18)22-20-14-11-16-6-3-4-7-19(16)23(20)25-24(27-26-22)21-8-5-15-29-21/h3-15H,1-2H3,(H,25,27)

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Potential Energy
Epot(MMFF94)=161.432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.518 g/mol  logS: -7.48994  SlogP: 5.4012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0599264  Sterimol/B1: 3.3485  Sterimol/B2: 3.92273  Sterimol/B3: 6.03151
  Sterimol/B4: 7.98522  Sterimol/L: 16.3347 
 
 Surface and Volume Properties
  Accessible surface: 661.277  Positive charged surface: 391.059  Negative charged surface: 260.894  Volume: 383.5
  Hydrophobic surface: 615.962  Hydrophilic surface: 45.315
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.