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PUBCHEM-ZINC05059427

 MMsINC code: MMs03194552
Type: Neutral
Formula: C24H15N5S
SMILES:   s1c2c(nc1/C(=C\c1cn(nc1-c1ccncc1)-c1ccccc1)/C#N)cccc2
InChI:   InChI=1/C24H15N5S/c25-15-18(24-27-21-8-4-5-9-22(21)30-24)14-19-16-29(20-6-2-1-3-7-20)28-23(19)17-10-12-26-13-11-17/h1-14,16H/b18-14-

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Potential Energy
Epot(MMFF94)=123.269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.485 g/mol  logS: -5.827  SlogP: 5.60818  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0713954  Sterimol/B1: 2.70848  Sterimol/B2: 3.43442  Sterimol/B3: 4.4412
  Sterimol/B4: 11.4089  Sterimol/L: 15.9156 
 
 Surface and Volume Properties
  Accessible surface: 653.281  Positive charged surface: 354.73  Negative charged surface: 298.551  Volume: 381.5
  Hydrophobic surface: 523.557  Hydrophilic surface: 129.724
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.