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ASINEX-ZINC01329729

 MMsINC code: MMs00236810
Type: Neutral
Formula: C24H23N5O3S2
SMILES:   S(CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ncc(cc1)-c1[nH]c2c(n1)
cccc2
InChI:   InChI=1/C24H23N5O3S2/c30-22(26-18-8-10-19(11-9-18)34(31,32)29-13-3-4-14-29)16-33-23-12-7-17(15-25-23)24-27-20-5-1-2-6-21(20)28-24/h1-2,5-12,15H,3-4,13-14,16H2,(H,26,30)(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.3685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 493.612 g/mol  logS: -7.02713  SlogP: 4.1402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0201034  Sterimol/B1: 2.76003  Sterimol/B2: 4.23116  Sterimol/B3: 4.51779
  Sterimol/B4: 7.07613  Sterimol/L: 26.0732 
 
 Surface and Volume Properties
  Accessible surface: 802.667  Positive charged surface: 483.344  Negative charged surface: 319.323  Volume: 439.75
  Hydrophobic surface: 620.313  Hydrophilic surface: 182.354
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.