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PUBCHEM-ZINC02742413

 MMsINC code: MMs02914740
Type: Neutral
Formula: C23H16N4O3S3
SMILES:   s1cccc1-c1nc2c(cccc2)c(c1)C(=O)Nc1ccc(S(=O)(=O)Nc2sccn2)cc1
InChI:   InChI=1/C23H16N4O3S3/c28-22(18-14-20(21-6-3-12-31-21)26-19-5-2-1-4-17(18)19)25-15-7-9-16(10-8-15)33(29,30)27-23-24-11-13-32-23/h1-14H,(H,24,27)(H,25,28)

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Potential Energy
Epot(MMFF94)=100.362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 492.604 g/mol  logS: -7.09435  SlogP: 5.4729  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0818339  Sterimol/B1: 2.47769  Sterimol/B2: 4.79429  Sterimol/B3: 5.38144
  Sterimol/B4: 11.1267  Sterimol/L: 18.2028 
 
 Surface and Volume Properties
  Accessible surface: 725.23  Positive charged surface: 339.854  Negative charged surface: 380.186  Volume: 411.25
  Hydrophobic surface: 563.246  Hydrophilic surface: 161.984
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.