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CHEMDIV-ZINC06772254

 MMsINC code: MMs01019858
Type: Neutral
Formula: C22H30N2O3S
SMILES:   S(=O)(Cc1nc(oc1C)-c1cc(ccc1)C)CC(=O)NC1CCCC(C)C1C
InChI:   InChI=1/C22H30N2O3S/c1-14-7-5-9-18(11-14)22-24-20(17(4)27-22)12-28(26)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-,28-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.4408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.559 g/mol  logS: -6.42021  SlogP: 4.41444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0463407  Sterimol/B1: 2.50073  Sterimol/B2: 4.80037  Sterimol/B3: 5.4014
  Sterimol/B4: 6.04696  Sterimol/L: 21.4589 
 
 Surface and Volume Properties
  Accessible surface: 724.095  Positive charged surface: 482.51  Negative charged surface: 241.585  Volume: 397
  Hydrophobic surface: 597.595  Hydrophilic surface: 126.5
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.