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CHEMBLOCK-ZINC00643210

 MMsINC code: MMs00505931
Type: Neutral
Formula: C21H26N2O3S
SMILES:   S(=O)(=O)(N1CCCC1C(=O)NCc1ccc(cc1)C(C)C)c1ccccc1
InChI:   InChI=1/C21H26N2O3S/c1-16(2)18-12-10-17(11-13-18)15-22-21(24)20-9-6-14-23(20)27(25,26)19-7-4-3-5-8-19/h3-5,7-8,10-13,16,20H,6,9,14-15H2,1-2H3,(H,22,24)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.4545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.516 g/mol  logS: -5.29565  SlogP: 3.5459  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0701743  Sterimol/B1: 3.34754  Sterimol/B2: 4.56862  Sterimol/B3: 5.42112
  Sterimol/B4: 6.19547  Sterimol/L: 17.7024 
 
 Surface and Volume Properties
  Accessible surface: 664.642  Positive charged surface: 414.539  Negative charged surface: 250.103  Volume: 373
  Hydrophobic surface: 548.033  Hydrophilic surface: 116.609
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.