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PUBCHEM-ZINC02952952

 MMsINC code: MMs02965895
Type: Neutral
Formula: C22H23N3O5S
SMILES:   s1c2c(CCCC2)c(C(OCC)=O)c1\N=C/1\Oc2c(C=C\1C(=O)N)c(cnc2C)CO
InChI:   InChI=1/C22H23N3O5S/c1-3-29-22(28)17-13-6-4-5-7-16(13)31-21(17)25-20-15(19(23)27)8-14-12(10-26)9-24-11(2)18(14)30-20/h8-9,26H,3-7,10H2,1-2H3,(H2,23,27)/b25-20+

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Potential Energy
Epot(MMFF94)=118.57 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.508 g/mol  logS: -5.56681  SlogP: 3.25696  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183425  Sterimol/B1: 2.162  Sterimol/B2: 3.24305  Sterimol/B3: 6.08274
  Sterimol/B4: 8.03911  Sterimol/L: 15.8006 
 
 Surface and Volume Properties
  Accessible surface: 626.314  Positive charged surface: 424.342  Negative charged surface: 201.972  Volume: 395.75
  Hydrophobic surface: 439.825  Hydrophilic surface: 186.489
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.