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CHEMBLOCK-ZINC01424460

 MMsINC code: MMs00520208
Type: Neutral
Formula: C16H11N3O3S2
SMILES:   S1c2cc(S(=O)(=O)Nc3c4ncccc4ccc3)ccc2NC1=O
InChI:   InChI=1/C16H11N3O3S2/c20-16-18-12-7-6-11(9-14(12)23-16)24(21,22)19-13-5-1-3-10-4-2-8-17-15(10)13/h1-9,19H,(H,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.0986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.414 g/mol  logS: -4.46784  SlogP: 3.6732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.30245  Sterimol/B1: 2.52644  Sterimol/B2: 4.96055  Sterimol/B3: 5.9808
  Sterimol/B4: 7.2214  Sterimol/L: 12.8901 
 
 Surface and Volume Properties
  Accessible surface: 531.469  Positive charged surface: 262.289  Negative charged surface: 264.027  Volume: 291.625
  Hydrophobic surface: 312.471  Hydrophilic surface: 218.998
 
 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.