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IBS-ZINC05552895

 MMsINC code: MMs01955414
Type: Neutral
Formula: C11H9ClN2O2S2
SMILES:   Clc1ccccc1/C(=N/S(=O)(=O)c1sccc1)/N
InChI:   InChI=1/C11H9ClN2O2S2/c12-9-5-2-1-4-8(9)11(13)14-18(15,16)10-6-3-7-17-10/h1-7H,(H2,13,14)

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Potential Energy
Epot(MMFF94)=63.0498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.79 g/mol  logS: -4.47802  SlogP: 2.4957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107349  Sterimol/B1: 2.44094  Sterimol/B2: 2.55092  Sterimol/B3: 4.4965
  Sterimol/B4: 6.42306  Sterimol/L: 13.5942 
 
 Surface and Volume Properties
  Accessible surface: 468.606  Positive charged surface: 195.934  Negative charged surface: 272.672  Volume: 239.625
  Hydrophobic surface: 362.222  Hydrophilic surface: 106.384
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.