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PUBCHEM-ZINC02043440

 MMsINC code: MMs02864062
Type: Neutral
Formula: C18H14N4O3S2
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NCC2=C3C(=NC2=O)C=CC=C3)cc1
InChI:   InChI=1/C18H14N4O3S2/c23-17-15(14-3-1-2-4-16(14)21-17)11-20-12-5-7-13(8-6-12)27(24,25)22-18-19-9-10-26-18/h1-10,20H,11H2,(H,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.1985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.467 g/mol  logS: -4.9623  SlogP: 2.7596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0601542  Sterimol/B1: 2.29335  Sterimol/B2: 4.10116  Sterimol/B3: 4.90719
  Sterimol/B4: 5.96861  Sterimol/L: 17.7662 
 
 Surface and Volume Properties
  Accessible surface: 616.704  Positive charged surface: 314.923  Negative charged surface: 301.781  Volume: 336.5
  Hydrophobic surface: 402.602  Hydrophilic surface: 214.102
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.