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IBS-ZINC02237657

 MMsINC code: MMs01812270
Type: Neutral
Formula: C18H14ClNO3S
SMILES:   Clc1ccc(S(=O)(=O)\C(=C\c2cc3CC(Oc3cc2)C)\C#N)cc1
InChI:   InChI=1/C18H14ClNO3S/c1-12-8-14-9-13(2-7-18(14)23-12)10-17(11-20)24(21,22)16-5-3-15(19)4-6-16/h2-7,9-10,12H,8H2,1H3/b17-10+/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=81.423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.833 g/mol  logS: -5.53796  SlogP: 4.00175  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0815761  Sterimol/B1: 3.59423  Sterimol/B2: 4.13211  Sterimol/B3: 4.3658
  Sterimol/B4: 6.98159  Sterimol/L: 16.2661 
 
 Surface and Volume Properties
  Accessible surface: 589.639  Positive charged surface: 272.828  Negative charged surface: 316.811  Volume: 312.625
  Hydrophobic surface: 450.665  Hydrophilic surface: 138.974
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.