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ENAMINE-ZINC03262057

 MMsINC code: MMs01337319
Type: Neutral
Formula: C20H25BrN2O3S
SMILES:   Brc1cc(S(=O)(=O)N2CCN(CC2)c2cccc(C)c2C)c(OCC)cc1
InChI:   InChI=1/C20H25BrN2O3S/c1-4-26-19-9-8-17(21)14-20(19)27(24,25)23-12-10-22(11-13-23)18-7-5-6-15(2)16(18)3/h5-9,14H,4,10-13H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.401 g/mol  logS: -5.2714  SlogP: 3.97554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116114  Sterimol/B1: 2.4998  Sterimol/B2: 3.37185  Sterimol/B3: 5.14272
  Sterimol/B4: 8.99837  Sterimol/L: 17.2332 
 
 Surface and Volume Properties
  Accessible surface: 655.329  Positive charged surface: 361.677  Negative charged surface: 293.653  Volume: 387.25
  Hydrophobic surface: 571.674  Hydrophilic surface: 83.655
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.