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CHEMDIV-ZINC06804118

 MMsINC code: MMs01031300
Type: Neutral
Formula: C20H26N2O3S
SMILES:   S(=O)(=O)(NC1CCCCC1Nc1ccccc1OC)c1ccc(cc1)C
InChI:   InChI=1/C20H26N2O3S/c1-15-11-13-16(14-12-15)26(23,24)22-18-8-4-3-7-17(18)21-19-9-5-6-10-20(19)25-2/h5-6,9-14,17-18,21-22H,3-4,7-8H2,1-2H3/t17-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.3732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.505 g/mol  logS: -4.29388  SlogP: 3.70522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168565  Sterimol/B1: 2.89885  Sterimol/B2: 4.17395  Sterimol/B3: 5.24343
  Sterimol/B4: 8.93401  Sterimol/L: 13.757 
 
 Surface and Volume Properties
  Accessible surface: 588.799  Positive charged surface: 378.284  Negative charged surface: 210.515  Volume: 360.125
  Hydrophobic surface: 521.519  Hydrophilic surface: 67.28
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.