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CHEMBRIDGE-ZINC02206638

 MMsINC code: MMs00704391
Type: Neutral
Formula: C23H22N4O4S
SMILES:   S(CC(=O)Nc1ccc(cc1)C)CC(=O)Nc1nc2CC(CC(=O)c2cn1)c1occc1
InChI:   InChI=1/C23H22N4O4S/c1-14-4-6-16(7-5-14)25-21(29)12-32-13-22(30)27-23-24-11-17-18(26-23)9-15(10-19(17)28)20-3-2-8-31-20/h2-8,11,15H,9-10,12-13H2,1H3,(H,25,29)(H,24,26,27,30)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.4675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.519 g/mol  logS: -6.53292  SlogP: 3.60109  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.010047  Sterimol/B1: 3.36901  Sterimol/B2: 3.51172  Sterimol/B3: 3.91591
  Sterimol/B4: 5.10845  Sterimol/L: 26.3804 
 
 Surface and Volume Properties
  Accessible surface: 770.375  Positive charged surface: 478.32  Negative charged surface: 292.055  Volume: 409.125
  Hydrophobic surface: 572.378  Hydrophilic surface: 197.997
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.