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CHEMDIV-ZINC01149754

 MMsINC code: MMs00863322
Type: Neutral
Formula: C21H26N2O3S
SMILES:   S(=O)(=O)(N(CC(=O)NC1CCCC1)c1cccc(C)c1C)c1ccccc1
InChI:   InChI=1/C21H26N2O3S/c1-16-9-8-14-20(17(16)2)23(15-21(24)22-18-10-6-7-11-18)27(25,26)19-12-4-3-5-13-19/h3-5,8-9,12-14,18H,6-7,10-11,15H2,1-2H3,(H,22,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.5743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.516 g/mol  logS: -4.88518  SlogP: 3.55754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0925474  Sterimol/B1: 2.47677  Sterimol/B2: 3.24389  Sterimol/B3: 5.75815
  Sterimol/B4: 8.93059  Sterimol/L: 16.0781 
 
 Surface and Volume Properties
  Accessible surface: 633.126  Positive charged surface: 398.071  Negative charged surface: 235.055  Volume: 374
  Hydrophobic surface: 558.094  Hydrophilic surface: 75.032
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.