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ENAMINE-ZINC02647683

 MMsINC code: MMs01273281
Type: Neutral
Formula: C17H18N2O6S
SMILES:   s1cccc1C(=O)Nc1cc(cc(OC)c1OC)C(OC(C(=O)N)C)=O
InChI:   InChI=1/C17H18N2O6S/c1-9(15(18)20)25-17(22)10-7-11(14(24-3)12(8-10)23-2)19-16(21)13-5-4-6-26-13/h4-9H,1-3H3,(H2,18,20)(H,19,21)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=99.9529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.405 g/mol  logS: -4.2498  SlogP: 2.0482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.039584  Sterimol/B1: 2.02388  Sterimol/B2: 3.17741  Sterimol/B3: 4.39912
  Sterimol/B4: 8.63563  Sterimol/L: 18.0034 
 
 Surface and Volume Properties
  Accessible surface: 634.894  Positive charged surface: 394.588  Negative charged surface: 240.306  Volume: 334.875
  Hydrophobic surface: 433.231  Hydrophilic surface: 201.663
 
 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: no related molecules available.