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CHEMBLOCK-ZINC01425137

 MMsINC code: MMs00520468
Type: Neutral
Formula: C14H10N4O3S2
SMILES:   S1c2cc(S(=O)(=O)Nc3cc4[nH]ncc4cc3)ccc2NC1=O
InChI:   InChI=1/C14H10N4O3S2/c19-14-16-11-4-3-10(6-13(11)22-14)23(20,21)18-9-2-1-8-7-15-17-12(8)5-9/h1-7,18H,(H,15,17)(H,16,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.1056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.391 g/mol  logS: -4.16202  SlogP: 3.0013  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189729  Sterimol/B1: 2.72161  Sterimol/B2: 4.76506  Sterimol/B3: 5.26234
  Sterimol/B4: 6.51765  Sterimol/L: 12.5893 
 
 Surface and Volume Properties
  Accessible surface: 512.93  Positive charged surface: 255.59  Negative charged surface: 251.525  Volume: 276.375
  Hydrophobic surface: 241.918  Hydrophilic surface: 271.012
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.