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CHEMDIV-ZINC03049108

 MMsINC code: MMs00908287
Type: Neutral
Formula: C21H25ClN2O3S
SMILES:   Clc1ccc(Sc2ccc(cc2NC(=O)C)C(=O)NCCCOC(C)C)cc1
InChI:   InChI=1/C21H25ClN2O3S/c1-14(2)27-12-4-11-23-21(26)16-5-10-20(19(13-16)24-15(3)25)28-18-8-6-17(22)7-9-18/h5-10,13-14H,4,11-12H2,1-3H3,(H,23,26)(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.2728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.961 g/mol  logS: -6.31884  SlogP: 4.9945  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0343382  Sterimol/B1: 2.53453  Sterimol/B2: 4.87564  Sterimol/B3: 7.31745
  Sterimol/B4: 8.41098  Sterimol/L: 18.4104 
 
 Surface and Volume Properties
  Accessible surface: 746.245  Positive charged surface: 431.586  Negative charged surface: 314.659  Volume: 395.75
  Hydrophobic surface: 581.684  Hydrophilic surface: 164.561
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.