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COMGENEX-ZINC06869021

 MMsINC code: MMs01217447
Type: Tautomer
Formula: C22H21N3O3S
SMILES:   S(Cc1ccc(cc1)C(O)=O)c1nc(cc(n1)N1CCOCC1)-c1ccccc1
InChI:   InChI=1/C22H21N3O3S/c26-21(27)18-8-6-16(7-9-18)15-29-22-23-19(17-4-2-1-3-5-17)14-20(24-22)25-10-12-28-13-11-25/h1-9,14H,10-13,15H2,(H,26,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.37 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.494 g/mol  logS: -6.57351  SlogP: 4.2371  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0413473  Sterimol/B1: 2.56025  Sterimol/B2: 3.4829  Sterimol/B3: 3.86398
  Sterimol/B4: 12.09  Sterimol/L: 18.8423 
 
 Surface and Volume Properties
  Accessible surface: 686.292  Positive charged surface: 419.891  Negative charged surface: 260.865  Volume: 380.625
  Hydrophobic surface: 501.289  Hydrophilic surface: 185.003
 
 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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Parent related molecule:


MMs01217446
COMGENEX-ZINC06869021