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IFLAB-ZINC00948100

 MMsINC code: MMs01981559
Type: Neutral
Formula: C17H14ClNO4S
SMILES:   Clc1ccc(S(=O)(=O)\C(=C\c2cc(OC)ccc2OC)\C#N)cc1
InChI:   InChI=1/C17H14ClNO4S/c1-22-14-5-8-17(23-2)12(9-14)10-16(11-19)24(20,21)15-6-3-13(18)4-7-15/h3-10H,1-2H3/b16-10+

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Potential Energy
Epot(MMFF94)=92.4364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.821 g/mol  logS: -5.07726  SlogP: 3.69558  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.082427  Sterimol/B1: 2.52104  Sterimol/B2: 4.04109  Sterimol/B3: 4.97257
  Sterimol/B4: 8.56855  Sterimol/L: 16.1668 
 
 Surface and Volume Properties
  Accessible surface: 584.956  Positive charged surface: 312.2  Negative charged surface: 272.757  Volume: 313.5
  Hydrophobic surface: 468.279  Hydrophilic surface: 116.677
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.