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CHEMBRIDGE-ZINC02942568

 MMsINC code: MMs00742865
Type: Neutral
Formula: C21H16N2O3S2
SMILES:   S1\C(=C\c2c3c([nH]c2)cccc3)\C(=O)N(C(Cc2ccccc2)C(O)=O)C1=S
InChI:   InChI=1/C21H16N2O3S2/c24-19-18(11-14-12-22-16-9-5-4-8-15(14)16)28-21(27)23(19)17(20(25)26)10-13-6-2-1-3-7-13/h1-9,11-12,17,22H,10H2,(H,25,26)/b18-11-/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.502 g/mol  logS: -6.35306  SlogP: 4.06497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110189  Sterimol/B1: 2.52728  Sterimol/B2: 4.26038  Sterimol/B3: 4.60275
  Sterimol/B4: 9.00585  Sterimol/L: 16.1421 
 
 Surface and Volume Properties
  Accessible surface: 618.481  Positive charged surface: 285.604  Negative charged surface: 327.018  Volume: 360.375
  Hydrophobic surface: 395.472  Hydrophilic surface: 223.009
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00742866
CHEMBRIDGE-ZINC02942568