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CHEMDIV-ZINC01087430

 MMsINC code: MMs00862470
Type: Neutral
Formula: C17H17N3O4S2
SMILES:   s1c2cc(ccc2nc1-c1ccc(NS(=O)(=O)NCC(OC)=O)cc1)C
InChI:   InChI=1/C17H17N3O4S2/c1-11-3-8-14-15(9-11)25-17(19-14)12-4-6-13(7-5-12)20-26(22,23)18-10-16(21)24-2/h3-9,18,20H,10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.6369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.472 g/mol  logS: -5.17301  SlogP: 2.69102  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0196707  Sterimol/B1: 3.09567  Sterimol/B2: 3.61773  Sterimol/B3: 3.84171
  Sterimol/B4: 7.34946  Sterimol/L: 19.0105 
 
 Surface and Volume Properties
  Accessible surface: 640.491  Positive charged surface: 362.433  Negative charged surface: 278.057  Volume: 339.25
  Hydrophobic surface: 464.132  Hydrophilic surface: 176.359
 
 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.