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ENAMINE-ZINC04836479

 MMsINC code: MMs01556128
Type: Neutral
Formula: C21H26N2O5S
SMILES:   S(=O)(=O)(N(CC)CC)c1ccc(cc1)C(OC(C(=O)NCc1ccccc1)C)=O
InChI:   InChI=1/C21H26N2O5S/c1-4-23(5-2)29(26,27)19-13-11-18(12-14-19)21(25)28-16(3)20(24)22-15-17-9-7-6-8-10-17/h6-14,16H,4-5,15H2,1-3H3,(H,22,24)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.5666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.514 g/mol  logS: -4.60227  SlogP: 2.8452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0404686  Sterimol/B1: 2.47325  Sterimol/B2: 3.86165  Sterimol/B3: 4.35634
  Sterimol/B4: 7.2699  Sterimol/L: 22.2498 
 
 Surface and Volume Properties
  Accessible surface: 715.03  Positive charged surface: 420.873  Negative charged surface: 294.157  Volume: 395.875
  Hydrophobic surface: 526.16  Hydrophilic surface: 188.87
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.