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ASINEX-ZINC01779486

 MMsINC code: MMs00257185
Type: Neutral
Formula: C19H19N3O4S2
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=O)CCCOc2ccccc2)cc1
InChI:   InChI=1/C19H19N3O4S2/c23-18(7-4-13-26-16-5-2-1-3-6-16)21-15-8-10-17(11-9-15)28(24,25)22-19-20-12-14-27-19/h1-3,5-6,8-12,14H,4,7,13H2,(H,20,22)(H,21,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.6823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.51 g/mol  logS: -4.64859  SlogP: 3.7416  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0190516  Sterimol/B1: 3.29447  Sterimol/B2: 3.89529  Sterimol/B3: 4.37809
  Sterimol/B4: 5.67056  Sterimol/L: 22.0388 
 
 Surface and Volume Properties
  Accessible surface: 684.025  Positive charged surface: 390.887  Negative charged surface: 293.138  Volume: 364.75
  Hydrophobic surface: 518.465  Hydrophilic surface: 165.56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.