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ENAMINE-ZINC03429306

 MMsINC code: MMs01436531
Type: Neutral
Formula: C17H12ClNO5S
SMILES:   Clc1ccc(S(=O)(=O)\C(=C\c2ccc(OCC(O)=O)cc2)\C#N)cc1
InChI:   InChI=1/C17H12ClNO5S/c18-13-3-7-15(8-4-13)25(22,23)16(10-19)9-12-1-5-14(6-2-12)24-11-17(20)21/h1-9H,11H2,(H,20,21)/b16-9+

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Potential Energy
Epot(MMFF94)=82.9893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.804 g/mol  logS: -5.02272  SlogP: 3.14178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0587326  Sterimol/B1: 4.19526  Sterimol/B2: 4.38891  Sterimol/B3: 4.53325
  Sterimol/B4: 5.02753  Sterimol/L: 19.0668 
 
 Surface and Volume Properties
  Accessible surface: 597.892  Positive charged surface: 253.483  Negative charged surface: 344.409  Volume: 313.75
  Hydrophobic surface: 380.742  Hydrophilic surface: 217.15
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs01436532
ENAMINE-ZINC03429306