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ENAMINE-ZINC03359748

 MMsINC code: MMs01395159
Type: Neutral
Formula: C22H31ClN2O3S
SMILES:   Clc1ccc(cc1S(=O)(=O)N1CCCCCC1)C(=O)NC(C)C1C2CC(C1)CC2
InChI:   InChI=1/C22H31ClN2O3S/c1-15(19-13-16-6-7-17(19)12-16)24-22(26)18-8-9-20(23)21(14-18)29(27,28)25-10-4-2-3-5-11-25/h8-9,14-17,19H,2-7,10-13H2,1H3,(H,24,26)/t15-,16-,17+,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.1374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.02 g/mol  logS: -6.04954  SlogP: 4.4592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0412132  Sterimol/B1: 2.20433  Sterimol/B2: 2.48782  Sterimol/B3: 5.33267
  Sterimol/B4: 7.46272  Sterimol/L: 19.783 
 
 Surface and Volume Properties
  Accessible surface: 675.728  Positive charged surface: 431.887  Negative charged surface: 243.841  Volume: 409.875
  Hydrophobic surface: 579.425  Hydrophilic surface: 96.303
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.