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ENAMINE-ZINC04879400

 MMsINC code: MMs01561574
Type: Neutral
Formula: C21H25N3O4S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C(=O)N(CC(=O)NCCC)C)\C=C\c1ccccc1
InChI:   InChI=1/C21H25N3O4S/c1-3-14-22-20(25)16-24(2)21(26)18-9-11-19(12-10-18)23-29(27,28)15-13-17-7-5-4-6-8-17/h4-13,15,23H,3,14,16H2,1-2H3,(H,22,25)/b15-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.6453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.514 g/mol  logS: -4.00502  SlogP: 2.6974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0316157  Sterimol/B1: 2.36366  Sterimol/B2: 4.11276  Sterimol/B3: 4.55873
  Sterimol/B4: 7.07338  Sterimol/L: 22.1381 
 
 Surface and Volume Properties
  Accessible surface: 726.76  Positive charged surface: 449.959  Negative charged surface: 276.801  Volume: 389.25
  Hydrophobic surface: 540.043  Hydrophilic surface: 186.717
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.