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IBS-ZINC04813655

 MMsINC code: MMs01897644
Type: Neutral
Formula: C22H18N2O3S
SMILES:   S\1C=2N(C(C(C(OC)=O)=C(N=2)C)c2ccccc2)C(=O)/C/1=C/c1ccccc1
InChI:   InChI=1/C22H18N2O3S/c1-14-18(21(26)27-2)19(16-11-7-4-8-12-16)24-20(25)17(28-22(24)23-14)13-15-9-5-3-6-10-15/h3-13,19H,1-2H3/b17-13+/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=97.9468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.463 g/mol  logS: -5.99267  SlogP: 4.2563  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143514  Sterimol/B1: 2.75027  Sterimol/B2: 4.26903  Sterimol/B3: 5.16012
  Sterimol/B4: 8.53542  Sterimol/L: 15.3481 
 
 Surface and Volume Properties
  Accessible surface: 627.944  Positive charged surface: 372.801  Negative charged surface: 255.143  Volume: 358.875
  Hydrophobic surface: 534.359  Hydrophilic surface: 93.585
 
 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.