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CHEMDIV-ZINC04901737

 MMsINC code: MMs00962268
Type: Neutral
Formula: C21H27N3O3S
SMILES:   S(=O)(=O)(N(CC(=O)NC1CCC(CC1)C)c1ccc(cc1)C)c1cccnc1
InChI:   InChI=1/C21H27N3O3S/c1-16-5-9-18(10-6-16)23-21(25)15-24(19-11-7-17(2)8-12-19)28(26,27)20-4-3-13-22-14-20/h3-4,7-8,11-14,16,18H,5-6,9-10,15H2,1-2H3,(H,23,25)/t16-,18+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.1537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.531 g/mol  logS: -4.49701  SlogP: 3.28022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12327  Sterimol/B1: 2.16454  Sterimol/B2: 3.60786  Sterimol/B3: 4.69241
  Sterimol/B4: 11.4066  Sterimol/L: 15.6712 
 
 Surface and Volume Properties
  Accessible surface: 673.5  Positive charged surface: 448.414  Negative charged surface: 225.087  Volume: 382.375
  Hydrophobic surface: 568.023  Hydrophilic surface: 105.477
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.