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ASINEX-ZINC00922775

 MMsINC code: MMs00221996
Type: Neutral
Formula: C16H18N4O5S2
SMILES:   S(=O)(=O)(N1CCN(CC1)C(=O)c1cccnc1)c1ccc(S(=O)(=O)N)cc1
InChI:   InChI=1/C16H18N4O5S2/c17-26(22,23)14-3-5-15(6-4-14)27(24,25)20-10-8-19(9-11-20)16(21)13-2-1-7-18-12-13/h1-7,12H,8-11H2,(H2,17,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.3749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.475 g/mol  logS: -2.25023  SlogP: -0.1243  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0834102  Sterimol/B1: 3.17448  Sterimol/B2: 3.8884  Sterimol/B3: 4.9543
  Sterimol/B4: 6.35025  Sterimol/L: 17.7959 
 
 Surface and Volume Properties
  Accessible surface: 613.873  Positive charged surface: 362.158  Negative charged surface: 251.715  Volume: 335.375
  Hydrophobic surface: 378.788  Hydrophilic surface: 235.085
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules


MMs00221997
ASINEX-ZINC00922775