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ENAMINE-ZINC03557425

 MMsINC code: MMs01507199
Type: Neutral
Formula: C22H27ClN2O4S
SMILES:   Clc1cc(C)c(OC(C(=O)N2CCN(S(=O)(=O)c3cc(C)c(cc3)C)CC2)C)cc1
InChI:   InChI=1/C22H27ClN2O4S/c1-15-5-7-20(14-16(15)2)30(27,28)25-11-9-24(10-12-25)22(26)18(4)29-21-8-6-19(23)13-17(21)3/h5-8,13-14,18H,9-12H2,1-4H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.987 g/mol  logS: -5.52839  SlogP: 3.56566  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0990863  Sterimol/B1: 3.55296  Sterimol/B2: 4.27653  Sterimol/B3: 4.7643
  Sterimol/B4: 7.81789  Sterimol/L: 18.9172 
 
 Surface and Volume Properties
  Accessible surface: 711.567  Positive charged surface: 393.329  Negative charged surface: 318.238  Volume: 411.875
  Hydrophobic surface: 611.971  Hydrophilic surface: 99.596
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.