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IFLAB-ZINC04569386

 MMsINC code: MMs02059748
Type: Neutral
Formula: C21H26N2O3S
SMILES:   S(=O)(=O)(N1CCCC1CNC(=O)c1ccccc1)c1c(cc(cc1C)C)C
InChI:   InChI=1/C21H26N2O3S/c1-15-12-16(2)20(17(3)13-15)27(25,26)23-11-7-10-19(23)14-22-21(24)18-8-5-4-6-9-18/h4-6,8-9,12-13,19H,7,10-11,14H2,1-3H3,(H,22,24)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.0524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.516 g/mol  logS: -4.58615  SlogP: 3.19496  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117402  Sterimol/B1: 3.25351  Sterimol/B2: 4.62587  Sterimol/B3: 4.86305
  Sterimol/B4: 5.59371  Sterimol/L: 18.1462 
 
 Surface and Volume Properties
  Accessible surface: 619.864  Positive charged surface: 372.723  Negative charged surface: 247.141  Volume: 370
  Hydrophobic surface: 553.731  Hydrophilic surface: 66.133
 
 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.