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IFLAB-ZINC04325577

 MMsINC code: MMs02041344
Type: Neutral
Formula: C16H19N3O4S2
SMILES:   s1ccnc1NC(=O)c1ccc(S(=O)(=O)N(CC2OCCC2)C)cc1
InChI:   InChI=1/C16H19N3O4S2/c1-19(11-13-3-2-9-23-13)25(21,22)14-6-4-12(5-7-14)15(20)18-16-17-8-10-24-16/h4-8,10,13H,2-3,9,11H2,1H3,(H,17,18,20)/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.8161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.477 g/mol  logS: -3.43482  SlogP: 2.1949  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0403472  Sterimol/B1: 2.28392  Sterimol/B2: 2.71187  Sterimol/B3: 4.59982
  Sterimol/B4: 6.50796  Sterimol/L: 19.7227 
 
 Surface and Volume Properties
  Accessible surface: 613.18  Positive charged surface: 396.552  Negative charged surface: 216.628  Volume: 330.875
  Hydrophobic surface: 494.589  Hydrophilic surface: 118.591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.