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CHEMSTAR-ZINC04121915

 MMsINC code: MMs01106874
Type: Neutral
Formula: C25H26ClN3O3S
SMILES:   Clc1cc(NC(=O)c2cc(OC(C)C)ccc2)ccc1N1CCN(CC1)C(=O)c1sccc1
InChI:   InChI=1/C25H26ClN3O3S/c1-17(2)32-20-6-3-5-18(15-20)24(30)27-19-8-9-22(21(26)16-19)28-10-12-29(13-11-28)25(31)23-7-4-14-33-23/h3-9,14-17H,10-13H2,1-2H3,(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=193.075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 484.02 g/mol  logS: -6.51136  SlogP: 5.4034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0256023  Sterimol/B1: 2.42935  Sterimol/B2: 5.10399  Sterimol/B3: 5.41944
  Sterimol/B4: 6.67134  Sterimol/L: 23.1148 
 
 Surface and Volume Properties
  Accessible surface: 780.577  Positive charged surface: 438.787  Negative charged surface: 341.79  Volume: 446.875
  Hydrophobic surface: 653.424  Hydrophilic surface: 127.153
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.