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NANOSIN-ZINC01511587

 MMsINC code: MMs02197058
Type: Neutral
Formula: C22H18N4O4S
SMILES:   S(=O)(=O)(N\N=C\1/c2c(N(CC(=O)Nc3ccccc3)C/1=O)cccc2)c1ccccc1
InChI:   InChI=1/C22H18N4O4S/c27-20(23-16-9-3-1-4-10-16)15-26-19-14-8-7-13-18(19)21(22(26)28)24-25-31(29,30)17-11-5-2-6-12-17/h1-14,25H,15H2,(H,23,27)/b24-21-

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Potential Energy
Epot(MMFF94)=135.439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.476 g/mol  logS: -6.05281  SlogP: 2.3545  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0650946  Sterimol/B1: 3.06005  Sterimol/B2: 3.81835  Sterimol/B3: 5.08036
  Sterimol/B4: 8.2596  Sterimol/L: 19.9567 
 
 Surface and Volume Properties
  Accessible surface: 699.248  Positive charged surface: 364.08  Negative charged surface: 335.168  Volume: 384.875
  Hydrophobic surface: 535.828  Hydrophilic surface: 163.42
 
 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.