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PUBCHEM-ZINC02858862

 MMsINC code: MMs02942926
Type: Neutral
Formula: C18H15Cl2N3OS
SMILES:   Clc1cccc(Cl)c1CSc1nnc(n1CC=C)-c1ccccc1O
InChI:   InChI=1/C18H15Cl2N3OS/c1-2-10-23-17(12-6-3-4-9-16(12)24)21-22-18(23)25-11-13-14(19)7-5-8-15(13)20/h2-9,24H,1,10-11H2

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Potential Energy
Epot(MMFF94)=68.8754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.31 g/mol  logS: -7.55695  SlogP: 5.9686  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0894499  Sterimol/B1: 2.13864  Sterimol/B2: 4.18767  Sterimol/B3: 4.98977
  Sterimol/B4: 7.19633  Sterimol/L: 18.1802 
 
 Surface and Volume Properties
  Accessible surface: 622.662  Positive charged surface: 280.503  Negative charged surface: 342.159  Volume: 345.5
  Hydrophobic surface: 467.651  Hydrophilic surface: 155.011
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.