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ENAMINE-ZINC00165839

 MMsINC code: MMs01225994
Type: Neutral
Formula: C16H12ClNO3S
SMILES:   Clc1ccc(S(=O)(=O)\C(=C\c2ccc(OC)cc2)\C#N)cc1
InChI:   InChI=1/C16H12ClNO3S/c1-21-14-6-2-12(3-7-14)10-16(11-18)22(19,20)15-8-4-13(17)5-9-15/h2-10H,1H3/b16-10+

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Potential Energy
Epot(MMFF94)=78.0258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.795 g/mol  logS: -5.02688  SlogP: 3.68698  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0806734  Sterimol/B1: 3.75507  Sterimol/B2: 3.92845  Sterimol/B3: 4.75108
  Sterimol/B4: 5.3482  Sterimol/L: 17.0505 
 
 Surface and Volume Properties
  Accessible surface: 543.03  Positive charged surface: 252.545  Negative charged surface: 290.485  Volume: 287.875
  Hydrophobic surface: 428.335  Hydrophilic surface: 114.695
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.