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CHEMBRIDGE-ZINC04755988

 MMsINC code: MMs00785378
Type: Neutral
Formula: C24H20N2O3S
SMILES:   S\1C=2N(C(C(C(OCC=C)=O)=C(N=2)C)c2ccccc2)C(=O)/C/1=C/c1ccccc
1
InChI:   InChI=1/C24H20N2O3S/c1-3-14-29-23(28)20-16(2)25-24-26(21(20)18-12-8-5-9-13-18)22(27)19(30-24)15-17-10-6-4-7-11-17/h3-13,15,21H,1,14H2,2H3/b19-15+/t21-/m0/s1

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Potential Energy
Epot(MMFF94)=98.8484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.501 g/mol  logS: -6.4889  SlogP: 4.8125  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130687  Sterimol/B1: 2.51872  Sterimol/B2: 3.94181  Sterimol/B3: 5.59547
  Sterimol/B4: 9.50812  Sterimol/L: 16.2144 
 
 Surface and Volume Properties
  Accessible surface: 667.727  Positive charged surface: 374.724  Negative charged surface: 293.003  Volume: 389.375
  Hydrophobic surface: 528.091  Hydrophilic surface: 139.636
 
 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.