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AURORAFEINCHEMIE-ZINC03303563

 MMsINC code: MMs00455909
Type: Neutral
Formula: C22H20N2O4S
SMILES:   s1cccc1C(=O)N1CCCC1C(OCC(=O)Nc1cc2c(cc1)cccc2)=O
InChI:   InChI=1/C22H20N2O4S/c25-20(23-17-10-9-15-5-1-2-6-16(15)13-17)14-28-22(27)18-7-3-11-24(18)21(26)19-8-4-12-29-19/h1-2,4-6,8-10,12-13,18H,3,7,11,14H2,(H,23,25)/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=126.061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.478 g/mol  logS: -6.06655  SlogP: 3.6878  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0392089  Sterimol/B1: 3.82959  Sterimol/B2: 4.3472  Sterimol/B3: 4.90468
  Sterimol/B4: 4.99113  Sterimol/L: 22.4148 
 
 Surface and Volume Properties
  Accessible surface: 688.594  Positive charged surface: 384.237  Negative charged surface: 293.427  Volume: 371.375
  Hydrophobic surface: 586.809  Hydrophilic surface: 101.785
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.