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ENAMINE-ZINC05505862

 MMsINC code: MMs01617807
Type: Neutral
Formula: C17H16N2O6S
SMILES:   s1cccc1C(=O)CCC(OC(C(=O)Nc1cc([N+](=O)[O-])ccc1)C)=O
InChI:   InChI=1/C17H16N2O6S/c1-11(17(22)18-12-4-2-5-13(10-12)19(23)24)25-16(21)8-7-14(20)15-6-3-9-26-15/h2-6,9-11H,7-8H2,1H3,(H,18,22)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=82.2965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.389 g/mol  logS: -4.78234  SlogP: 3.1896  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0194605  Sterimol/B1: 2.07999  Sterimol/B2: 2.51202  Sterimol/B3: 4.29924
  Sterimol/B4: 6.98275  Sterimol/L: 22.1163 
 
 Surface and Volume Properties
  Accessible surface: 637.841  Positive charged surface: 300.339  Negative charged surface: 337.501  Volume: 325.375
  Hydrophobic surface: 430.88  Hydrophilic surface: 206.961
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.