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ENAMINE-ZINC00271820

 MMsINC code: MMs01227959
Type: Neutral
Formula: C16H11N3O2S2
SMILES:   s1c2c(nc1NS(=O)(=O)c1c3ncccc3ccc1)cccc2
InChI:   InChI=1/C16H11N3O2S2/c20-23(21,14-9-3-5-11-6-4-10-17-15(11)14)19-16-18-12-7-1-2-8-13(12)22-16/h1-10H,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.9883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.415 g/mol  logS: -4.92211  SlogP: 3.6453  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194043  Sterimol/B1: 2.90899  Sterimol/B2: 4.19897  Sterimol/B3: 5.58522
  Sterimol/B4: 6.25393  Sterimol/L: 13.7308 
 
 Surface and Volume Properties
  Accessible surface: 524.679  Positive charged surface: 278.922  Negative charged surface: 241.111  Volume: 287.375
  Hydrophobic surface: 405.898  Hydrophilic surface: 118.781
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.