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ASINEX-ZINC00849070

 MMsINC code: MMs00191506
Type: Tautomer
Formula: C22H20N2O3S
SMILES:   s1c2c(nc1N1C(C(C(=O)C)C(=O)C1=O)c1ccc(cc1)C(C)C)cccc2
InChI:   InChI=1/C22H20N2O3S/c1-12(2)14-8-10-15(11-9-14)19-18(13(3)25)20(26)21(27)24(19)22-23-16-6-4-5-7-17(16)28-22/h4-12,18-19H,1-3H3/t18-,19+/m0/s1

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Potential Energy
Epot(MMFF94)=80.3422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.479 g/mol  logS: -6.61547  SlogP: 4.3774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124525  Sterimol/B1: 2.47021  Sterimol/B2: 3.72375  Sterimol/B3: 5.09139
  Sterimol/B4: 9.18887  Sterimol/L: 14.8793 
 
 Surface and Volume Properties
  Accessible surface: 609.979  Positive charged surface: 349.367  Negative charged surface: 260.612  Volume: 365.625
  Hydrophobic surface: 445.928  Hydrophilic surface: 164.051
 
 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:


MMs00191504
ASINEX-ZINC00849070