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COMGENEX-ZINC06837389

 MMsINC code: MMs01215701
Type: Neutral
Formula: C22H20N2O3S
SMILES:   S1CC(=O)N(C1c1ccc(NC(=O)c2occc2)cc1)c1ccc(cc1)CC
InChI:   InChI=1/C22H20N2O3S/c1-2-15-5-11-18(12-6-15)24-20(25)14-28-22(24)16-7-9-17(10-8-16)23-21(26)19-4-3-13-27-19/h3-13,22H,2,14H2,1H3,(H,23,26)/t22-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.479 g/mol  logS: -6.98103  SlogP: 4.96837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127808  Sterimol/B1: 2.56708  Sterimol/B2: 4.02179  Sterimol/B3: 4.0761
  Sterimol/B4: 10.6839  Sterimol/L: 16.0939 
 
 Surface and Volume Properties
  Accessible surface: 650.937  Positive charged surface: 371.791  Negative charged surface: 279.146  Volume: 365.875
  Hydrophobic surface: 502.144  Hydrophilic surface: 148.793
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.