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ASINEX-ZINC04860896

 MMsINC code: MMs00387597
Type: Neutral
Formula: C20H16N4O2S2
SMILES:   s1c2n(nc(c2cc1C(=O)Nc1sc2c(n1)CCCC2=O)C)-c1ccccc1
InChI:   InChI=1/C20H16N4O2S2/c1-11-13-10-16(27-19(13)24(23-11)12-6-3-2-4-7-12)18(26)22-20-21-14-8-5-9-15(25)17(14)28-20/h2-4,6-7,10H,5,8-9H2,1H3,(H,21,22,26)

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Potential Energy
Epot(MMFF94)=97.2719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.506 g/mol  logS: -6.5897  SlogP: 4.62319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0122596  Sterimol/B1: 1.99243  Sterimol/B2: 2.76506  Sterimol/B3: 2.99095
  Sterimol/B4: 9.70767  Sterimol/L: 19.6082 
 
 Surface and Volume Properties
  Accessible surface: 645.073  Positive charged surface: 343.69  Negative charged surface: 295.706  Volume: 358.875
  Hydrophobic surface: 522.651  Hydrophilic surface: 122.422
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.