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IBS-ZINC02412400

 MMsINC code: MMs01855643
Type: Neutral
Formula: C19H13ClN2O3S
SMILES:   Clc1ccc(cc1)/C(=C\c1oc(cc1)-c1ccc(S(=O)(=O)N)cc1)/C#N
InChI:   InChI=1/C19H13ClN2O3S/c20-16-5-1-13(2-6-16)15(12-21)11-17-7-10-19(25-17)14-3-8-18(9-4-14)26(22,23)24/h1-11H,(H2,22,23,24)/b15-11-

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Potential Energy
Epot(MMFF94)=59.2843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.843 g/mol  logS: -7.12677  SlogP: 4.31158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0604668  Sterimol/B1: 3.09636  Sterimol/B2: 3.7048  Sterimol/B3: 5.70995
  Sterimol/B4: 5.89699  Sterimol/L: 16.6195 
 
 Surface and Volume Properties
  Accessible surface: 573.388  Positive charged surface: 250.184  Negative charged surface: 323.204  Volume: 328.875
  Hydrophobic surface: 366.059  Hydrophilic surface: 207.329
 
 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


MMs01855644
IBS-ZINC02412400