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ASINEX-ZINC01329258

 MMsINC code: MMs00236602
Type: Neutral
Formula: C23H19N5OS2
SMILES:   s1c2c(CCCC2)c(C#N)c1NC(=O)CSc1ncccc1-c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C23H19N5OS2/c24-12-16-14-6-1-4-10-19(14)31-23(16)28-20(29)13-30-22-15(7-5-11-25-22)21-26-17-8-2-3-9-18(17)27-21/h2-3,5,7-9,11H,1,4,6,10,13H2,(H,26,27)(H,28,29)

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Potential Energy
Epot(MMFF94)=101.793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.571 g/mol  logS: -7.96594  SlogP: 5.16762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00656469  Sterimol/B1: 2.83557  Sterimol/B2: 2.93958  Sterimol/B3: 2.97702
  Sterimol/B4: 10.7502  Sterimol/L: 19.8082 
 
 Surface and Volume Properties
  Accessible surface: 721.084  Positive charged surface: 454.791  Negative charged surface: 266.294  Volume: 402.375
  Hydrophobic surface: 562.853  Hydrophilic surface: 158.231
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.