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ASINEX-ZINC00818830

 MMsINC code: MMs00180106
Type: Neutral
Formula: C18H19N3O4S2
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=O)CCc2oc(cc2)CC)cc1
InChI:   InChI=1/C18H19N3O4S2/c1-2-14-5-6-15(25-14)7-10-17(22)20-13-3-8-16(9-4-13)27(23,24)21-18-19-11-12-26-18/h3-6,8-9,11-12H,2,7,10H2,1H3,(H,19,21)(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.8456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.499 g/mol  logS: -4.6982  SlogP: 3.67054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0369851  Sterimol/B1: 2.9586  Sterimol/B2: 4.80354  Sterimol/B3: 5.12612
  Sterimol/B4: 5.33946  Sterimol/L: 21.0277 
 
 Surface and Volume Properties
  Accessible surface: 665.252  Positive charged surface: 404.367  Negative charged surface: 260.885  Volume: 351.25
  Hydrophobic surface: 477.916  Hydrophilic surface: 187.336
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.