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ENAMINE-ZINC06497389

 MMsINC code: MMs01663997
Type: Neutral
Formula: C20H18N2O6S
SMILES:   s1cccc1C1NC(=O)NC(COC(=O)c2ccc(cc2)C=O)=C1C(OCC)=O
InChI:   InChI=1/C20H18N2O6S/c1-2-27-19(25)16-14(21-20(26)22-17(16)15-4-3-9-29-15)11-28-18(24)13-7-5-12(10-23)6-8-13/h3-10,17H,2,11H2,1H3,(H2,21,22,26)/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=44.0704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.438 g/mol  logS: -4.82626  SlogP: 2.6842  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0579455  Sterimol/B1: 2.46286  Sterimol/B2: 3.33767  Sterimol/B3: 3.95996
  Sterimol/B4: 9.90507  Sterimol/L: 18.8284 
 
 Surface and Volume Properties
  Accessible surface: 662.948  Positive charged surface: 372.674  Negative charged surface: 290.274  Volume: 363.625
  Hydrophobic surface: 420.541  Hydrophilic surface: 242.407
 
 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.