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ENAMINE-ZINC03503140

 MMsINC code: MMs01477769
Type: Neutral
Formula: C21H20N2O5S2
SMILES:   s1cccc1S(=O)(=O)Nc1ccccc1C(OCC(=O)NCc1ccc(cc1)C)=O
InChI:   InChI=1/C21H20N2O5S2/c1-15-8-10-16(11-9-15)13-22-19(24)14-28-21(25)17-5-2-3-6-18(17)23-30(26,27)20-7-4-12-29-20/h2-12,23H,13-14H2,1H3,(H,22,24)

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Potential Energy
Epot(MMFF94)=83.7678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.532 g/mol  logS: -5.80785  SlogP: 3.59692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0560465  Sterimol/B1: 4.07642  Sterimol/B2: 4.4831  Sterimol/B3: 5.06261
  Sterimol/B4: 6.70879  Sterimol/L: 20.0561 
 
 Surface and Volume Properties
  Accessible surface: 715.549  Positive charged surface: 382.643  Negative charged surface: 332.907  Volume: 390.875
  Hydrophobic surface: 562.529  Hydrophilic surface: 153.02
 
 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.