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ENAMINE-ZINC06602409

 MMsINC code: MMs01683577
Type: Neutral
Formula: C19H22N2O5S
SMILES:   S(=O)(=O)(N)c1ccc(cc1)C(NC(=O)COc1ccc(cc1)C(=O)CC)C
InChI:   InChI=1/C19H22N2O5S/c1-3-18(22)15-4-8-16(9-5-15)26-12-19(23)21-13(2)14-6-10-17(11-7-14)27(20,24)25/h4-11,13H,3,12H2,1-2H3,(H,21,23)(H2,20,24,25)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.9181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.46 g/mol  logS: -4.44359  SlogP: 2.2784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0249644  Sterimol/B1: 3.39571  Sterimol/B2: 3.65662  Sterimol/B3: 3.95911
  Sterimol/B4: 6.64539  Sterimol/L: 21.4762 
 
 Surface and Volume Properties
  Accessible surface: 675.291  Positive charged surface: 387.461  Negative charged surface: 287.831  Volume: 353.375
  Hydrophobic surface: 425.131  Hydrophilic surface: 250.16
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs01683578
ENAMINE-ZINC06602409