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IFLAB-ZINC02689960

 MMsINC code: MMs01993769
Type: Neutral
Formula: C21H22N2O5S
SMILES:   S(=O)(=O)(\C=C/1\NC(=O)NC(C\1C(OCC)=O)c1ccccc1)c1ccc(cc1)C
InChI:   InChI=1/C21H22N2O5S/c1-3-28-20(24)18-17(13-29(26,27)16-11-9-14(2)10-12-16)22-21(25)23-19(18)15-7-5-4-6-8-15/h4-13,18-19H,3H2,1-2H3,(H2,22,23,25)/b17-13+/t18-,19-/m0/s1

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Potential Energy
Epot(MMFF94)=85.7331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.482 g/mol  logS: -4.76  SlogP: 2.93902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.277344  Sterimol/B1: 1.97639  Sterimol/B2: 4.16396  Sterimol/B3: 7.0306
  Sterimol/B4: 9.29086  Sterimol/L: 14.5048 
 
 Surface and Volume Properties
  Accessible surface: 633.141  Positive charged surface: 358.404  Negative charged surface: 274.737  Volume: 372.875
  Hydrophobic surface: 461.086  Hydrophilic surface: 172.055
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.