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PUBCHEM-ZINC00297937

 MMsINC code: MMs02651565
Type: Neutral
Formula: C16H11Cl2NOS
SMILES:   Clc1c2c(sc1C(=O)NCc1ccccc1)cc(Cl)cc2
InChI:   InChI=1/C16H11Cl2NOS/c17-11-6-7-12-13(8-11)21-15(14(12)18)16(20)19-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,19,20)

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Potential Energy
Epot(MMFF94)=40.3427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.242 g/mol  logS: -6.42084  SlogP: 5.4045  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.045138  Sterimol/B1: 3.49139  Sterimol/B2: 3.61715  Sterimol/B3: 3.61881
  Sterimol/B4: 6.44761  Sterimol/L: 16.7078 
 
 Surface and Volume Properties
  Accessible surface: 555.24  Positive charged surface: 221.256  Negative charged surface: 327.755  Volume: 288.75
  Hydrophobic surface: 513.576  Hydrophilic surface: 41.664
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.