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IBS-ZINC01464368

 MMsINC code: MMs01769663
Type: Tautomer
Formula: C21H16N2O3S
SMILES:   s1cccc1C(=O)C1C(N(C(=O)C1=O)c1nc(ccc1)C)c1ccccc1
InChI:   InChI=1/C21H16N2O3S/c1-13-7-5-11-16(22-13)23-18(14-8-3-2-4-9-14)17(20(25)21(23)26)19(24)15-10-6-12-27-15/h2-12,17-18H,1H3/t17-,18-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.6609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.436 g/mol  logS: -4.75798  SlogP: 3.70312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123515  Sterimol/B1: 3.95198  Sterimol/B2: 4.43942  Sterimol/B3: 5.29315
  Sterimol/B4: 5.59607  Sterimol/L: 15.8104 
 
 Surface and Volume Properties
  Accessible surface: 572.102  Positive charged surface: 304.005  Negative charged surface: 268.097  Volume: 342.375
  Hydrophobic surface: 464.422  Hydrophilic surface: 107.68
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs01769662
IBS-ZINC01464368