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CHEMDIV-ZINC06876752

 MMsINC code: MMs01051842
Type: Neutral
Formula: C13H11Cl2NO2S
SMILES:   Clc1cc(NCc2sc(cc2C)C(O)=O)ccc1Cl
InChI:   InChI=1/C13H11Cl2NO2S/c1-7-4-11(13(17)18)19-12(7)6-16-8-2-3-9(14)10(15)5-8/h2-5,16H,6H2,1H3,(H,17,18)

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Potential Energy
Epot(MMFF94)=46.6542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.208 g/mol  logS: -4.50728  SlogP: 4.94002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0874817  Sterimol/B1: 2.27405  Sterimol/B2: 2.99311  Sterimol/B3: 5.05732
  Sterimol/B4: 6.38274  Sterimol/L: 16.579 
 
 Surface and Volume Properties
  Accessible surface: 518.173  Positive charged surface: 208.191  Negative charged surface: 309.982  Volume: 262.375
  Hydrophobic surface: 401.42  Hydrophilic surface: 116.753
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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


MMs01051843
CHEMDIV-ZINC06876752