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PUBCHEM-ZINC00483078

 MMsINC code: MMs02690815
Type: Neutral
Formula: C13H15N3O3S2
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=O)CCC)cc1
InChI:   InChI=1/C13H15N3O3S2/c1-2-3-12(17)15-10-4-6-11(7-5-10)21(18,19)16-13-14-8-9-20-13/h4-9H,2-3H2,1H3,(H,14,16)(H,15,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.413 g/mol  logS: -3.44453  SlogP: 2.6825  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0446837  Sterimol/B1: 3.02143  Sterimol/B2: 4.02775  Sterimol/B3: 4.40222
  Sterimol/B4: 5.59848  Sterimol/L: 16.9785 
 
 Surface and Volume Properties
  Accessible surface: 536.936  Positive charged surface: 320.154  Negative charged surface: 216.782  Volume: 278.375
  Hydrophobic surface: 356.956  Hydrophilic surface: 179.98
 
 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.