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ENAMINE-ZINC01219475

 MMsINC code: MMs01239182
Type: Tautomer
Formula: C21H16N2O3S
SMILES:   s1ccnc1N1C(C(C(=O)c2ccccc2)C(=O)C1=O)c1ccc(cc1)C
InChI:   InChI=1/C21H16N2O3S/c1-13-7-9-14(10-8-13)17-16(18(24)15-5-3-2-4-6-15)19(25)20(26)23(17)21-22-11-12-27-21/h2-12,16-17H,1H3/t16-,17-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.3211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.436 g/mol  logS: -5.53009  SlogP: 3.70312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182819  Sterimol/B1: 2.22345  Sterimol/B2: 3.3531  Sterimol/B3: 4.6628
  Sterimol/B4: 9.6946  Sterimol/L: 15.1744 
 
 Surface and Volume Properties
  Accessible surface: 566.072  Positive charged surface: 320.458  Negative charged surface: 245.614  Volume: 341.375
  Hydrophobic surface: 452.135  Hydrophilic surface: 113.937
 
 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:


MMs01239180
ENAMINE-ZINC01219475