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CHEMDIV-ZINC05057657

 MMsINC code: MMs00984940
Type: Neutral
Formula: C22H30N2O2S
SMILES:   S(Cc1nc(oc1C)-c1cc(ccc1)C)CC(=O)NC1CCCC(C)C1C
InChI:   InChI=1/C22H30N2O2S/c1-14-7-5-9-18(11-14)22-24-20(17(4)26-22)12-27-13-21(25)23-19-10-6-8-15(2)16(19)3/h5,7,9,11,15-16,19H,6,8,10,12-13H2,1-4H3,(H,23,25)/t15-,16-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.7965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.56 g/mol  logS: -7.15144  SlogP: 5.39894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0463529  Sterimol/B1: 2.50027  Sterimol/B2: 4.80057  Sterimol/B3: 5.40188
  Sterimol/B4: 6.04802  Sterimol/L: 21.4589 
 
 Surface and Volume Properties
  Accessible surface: 718.665  Positive charged surface: 474.987  Negative charged surface: 243.678  Volume: 392.125
  Hydrophobic surface: 588.705  Hydrophilic surface: 129.96
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.