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ENAMINE-ZINC02632329

 MMsINC code: MMs01263143
Type: Neutral
Formula: C21H27N3O4S
SMILES:   S(=O)(=O)(N(CC)CC)c1ccc(NC(=O)CC(NC(=O)C)c2ccccc2)cc1
InChI:   InChI=1/C21H27N3O4S/c1-4-24(5-2)29(27,28)19-13-11-18(12-14-19)23-21(26)15-20(22-16(3)25)17-9-7-6-8-10-17/h6-14,20H,4-5,15H2,1-3H3,(H,22,25)(H,23,26)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.0905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.53 g/mol  logS: -3.9847  SlogP: 3.0186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0713614  Sterimol/B1: 2.26238  Sterimol/B2: 3.51839  Sterimol/B3: 5.11879
  Sterimol/B4: 8.16331  Sterimol/L: 19.8481 
 
 Surface and Volume Properties
  Accessible surface: 703.906  Positive charged surface: 427.393  Negative charged surface: 276.514  Volume: 397.5
  Hydrophobic surface: 539.255  Hydrophilic surface: 164.651
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.