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KEYORGANICS-ZINC04089630

 MMsINC code: MMs02121990
Type: Neutral
Formula: C16H12ClNO3S
SMILES:   Clc1cc(ccc1OC)\C=C(\S(=O)(=O)c1ccccc1)/C#N
InChI:   InChI=1/C16H12ClNO3S/c1-21-16-8-7-12(10-15(16)17)9-14(11-18)22(19,20)13-5-3-2-4-6-13/h2-10H,1H3/b14-9+

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Potential Energy
Epot(MMFF94)=76.5602 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: 0.0816807  Sterimol/B1: 2.66896  Sterimol/B2: 3.51658  Sterimol/B3: 5.35954
  Sterimol/B4: 5.84734  Sterimol/L: 16.1228 
 
 Surface and Volume Properties
  Accessible surface: 545.501  Positive charged surface: 256.733  Negative charged surface: 288.768  Volume: 286.375
  Hydrophobic surface: 436.121  Hydrophilic surface: 109.38
 
 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.