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ENAMINE-ZINC03164898

 MMsINC code: MMs01292208
Type: Neutral
Formula: C24H18N4S
SMILES:   s1cc(nc1-c1ccc(-n2nncc2-c2ccc(cc2)C)cc1)-c1ccccc1
InChI:   InChI=1/C24H18N4S/c1-17-7-9-19(10-8-17)23-15-25-27-28(23)21-13-11-20(12-14-21)24-26-22(16-29-24)18-5-3-2-4-6-18/h2-16H,1H3

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Potential Energy
Epot(MMFF94)=126.896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.502 g/mol  logS: -7.87862  SlogP: 6.03322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0346941  Sterimol/B1: 2.04841  Sterimol/B2: 2.4757  Sterimol/B3: 4.7969
  Sterimol/B4: 9.5311  Sterimol/L: 18.9946 
 
 Surface and Volume Properties
  Accessible surface: 661.799  Positive charged surface: 326.428  Negative charged surface: 335.371  Volume: 380.5
  Hydrophobic surface: 595.11  Hydrophilic surface: 66.689
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.