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CHEMBLOCK-ZINC04626017

 MMsINC code: MMs00565898
Type: Neutral
Formula: C21H23N3O2S
SMILES:   S(CC(=O)NC(C)c1ccccc1)c1[nH]c(Cc2ccc(O)cc2)c(n1)C
InChI:   InChI=1/C21H23N3O2S/c1-14(17-6-4-3-5-7-17)22-20(26)13-27-21-23-15(2)19(24-21)12-16-8-10-18(25)11-9-16/h3-11,14,25H,12-13H2,1-2H3,(H,22,26)(H,23,24)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.05 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.5 g/mol  logS: -5.78721  SlogP: 4.07949  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0706531  Sterimol/B1: 2.43936  Sterimol/B2: 4.28356  Sterimol/B3: 4.98832
  Sterimol/B4: 7.12171  Sterimol/L: 19.6558 
 
 Surface and Volume Properties
  Accessible surface: 687.383  Positive charged surface: 417.161  Negative charged surface: 270.222  Volume: 369
  Hydrophobic surface: 505.734  Hydrophilic surface: 181.649
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.