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AURORAFEINCHEMIE-ZINC03361259

MMsINC code: MMs00456106

Type: Neutral
Formula: C22H21N3O3S
SMILES:   s1c2c(nc1CCC(=O)NC(Cc1c3c([nH]c1)cccc3)C(OC)=O)cccc2
InChI:   InChI=1/C22H21N3O3S/c1-28-22(27)18(12-14-13-23-16-7-3-2-6-15(14)16)24-20(26)10-11-21-25-17-8-4-5-9-19(17)29-21/h2-9,13,18,23H,10-12H2,1H3,(H,24,26)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=68.6836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.494 g/mol  logS: -4.51877  SlogP: 3.61064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0576048  Sterimol/B1: 1.969  Sterimol/B2: 3.50126  Sterimol/B3: 4.40368
  Sterimol/B4: 11.3121  Sterimol/L: 18.3186 
 
 Surface and Volume Properties
  Accessible surface: 703.085  Positive charged surface: 434.116  Negative charged surface: 265.002  Volume: 381.125
  Hydrophobic surface: 583.312  Hydrophilic surface: 119.773
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.