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CHEMDIV-ZINC05057932

 MMsINC code: MMs00985155
Type: Neutral
Formula: C19H24N2O3S
SMILES:   S(=O)(Cc1nc(oc1C)-c1cc(ccc1)C)CC(=O)NC1CCCC1
InChI:   InChI=1/C19H24N2O3S/c1-13-6-5-7-15(10-13)19-21-17(14(2)24-19)11-25(23)12-18(22)20-16-8-3-4-9-16/h5-7,10,16H,3-4,8-9,11-12H2,1-2H3,(H,20,22)/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.2793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.478 g/mol  logS: -5.188  SlogP: 3.53234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0301552  Sterimol/B1: 2.28889  Sterimol/B2: 4.61751  Sterimol/B3: 4.82634
  Sterimol/B4: 6.07624  Sterimol/L: 21.199 
 
 Surface and Volume Properties
  Accessible surface: 667.665  Positive charged surface: 452.469  Negative charged surface: 215.196  Volume: 347.125
  Hydrophobic surface: 575.252  Hydrophilic surface: 92.413
 
 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.