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PUBCHEM-ZINC02606703

 MMsINC code: MMs02906004
Type: Neutral
Formula: C22H20N2O3S
SMILES:   s1cc(c2c1N=CN(C(C(OCCC)=O)C)C2=O)-c1cc2c(cc1)cccc2
InChI:   InChI=1/C22H20N2O3S/c1-3-10-27-22(26)14(2)24-13-23-20-19(21(24)25)18(12-28-20)17-9-8-15-6-4-5-7-16(15)11-17/h4-9,11-14H,3,10H2,1-2H3/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=72.914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.479 g/mol  logS: -7.51537  SlogP: 5.0256  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0890903  Sterimol/B1: 2.83738  Sterimol/B2: 2.84766  Sterimol/B3: 5.47674
  Sterimol/B4: 8.91517  Sterimol/L: 18.0398 
 
 Surface and Volume Properties
  Accessible surface: 658.478  Positive charged surface: 372.027  Negative charged surface: 277.538  Volume: 366.875
  Hydrophobic surface: 543.055  Hydrophilic surface: 115.423
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.