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ENAMINE-ZINC02647684

 MMsINC code: MMs01273282
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-/m1/s1

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Potential Energy
Epot(MMFF94)=99.9093 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: 0.038178  Sterimol/B1: 2.01524  Sterimol/B2: 3.26272  Sterimol/B3: 4.52896
  Sterimol/B4: 8.57383  Sterimol/L: 18.1431 
 
 Surface and Volume Properties
  Accessible surface: 643.403  Positive charged surface: 399.617  Negative charged surface: 243.786  Volume: 334.875
  Hydrophobic surface: 439.673  Hydrophilic surface: 203.73
 
 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.