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ENAMINE-ZINC06602519

 MMsINC code: MMs01683709
Type: Neutral
Formula: C21H22N2O5S
SMILES:   S(=O)(=O)(NCc1occc1)c1ccc(cc1)C(=O)NC(C)c1ccccc1OC
InChI:   InChI=1/C21H22N2O5S/c1-15(19-7-3-4-8-20(19)27-2)23-21(24)16-9-11-18(12-10-16)29(25,26)22-14-17-6-5-13-28-17/h3-13,15,22H,14H2,1-2H3,(H,23,24)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.1214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.482 g/mol  logS: -5.03395  SlogP: 3.6196  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0737598  Sterimol/B1: 2.9954  Sterimol/B2: 3.84379  Sterimol/B3: 4.78913
  Sterimol/B4: 7.26093  Sterimol/L: 19.4904 
 
 Surface and Volume Properties
  Accessible surface: 695.674  Positive charged surface: 376.731  Negative charged surface: 318.943  Volume: 376.125
  Hydrophobic surface: 543.829  Hydrophilic surface: 151.845
 
 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.