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CHEMBRIDGE-ZINC04813883

 MMsINC code: MMs00790322
Type: Neutral
Formula: C24H20N2O3S
SMILES:   S\1C=2N(C(C(C(OC)=O)=C(N=2)C)c2ccccc2)C(=O)/C/1=C/C=C/c1cccc
c1
InChI:   InChI=1/C24H20N2O3S/c1-16-20(23(28)29-2)21(18-13-7-4-8-14-18)26-22(27)19(30-24(26)25-16)15-9-12-17-10-5-3-6-11-17/h3-15,21H,1-2H3/b12-9+,19-15+/t21-/m1/s1

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Potential Energy
Epot(MMFF94)=92.061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.501 g/mol  logS: -6.81194  SlogP: 4.8125  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0692838  Sterimol/B1: 3.39474  Sterimol/B2: 3.59382  Sterimol/B3: 5.31708
  Sterimol/B4: 8.12294  Sterimol/L: 17.6712 
 
 Surface and Volume Properties
  Accessible surface: 681.261  Positive charged surface: 389.133  Negative charged surface: 292.128  Volume: 390.875
  Hydrophobic surface: 580.432  Hydrophilic surface: 100.829
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: no related molecules available.