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CHEMDIV-ZINC06876749

 MMsINC code: MMs01051838
Type: Neutral
Formula: C12H9Cl2NO2S
SMILES:   Clc1cc(NCc2sc(cc2)C(O)=O)ccc1Cl
InChI:   InChI=1/C12H9Cl2NO2S/c13-9-3-1-7(5-10(9)14)15-6-8-2-4-11(18-8)12(16)17/h1-5,15H,6H2,(H,16,17)

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Potential Energy
Epot(MMFF94)=40.8004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.181 g/mol  logS: -4.34681  SlogP: 4.6316  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0611807  Sterimol/B1: 2.39431  Sterimol/B2: 3.25373  Sterimol/B3: 3.78118
  Sterimol/B4: 5.83255  Sterimol/L: 16.5635 
 
 Surface and Volume Properties
  Accessible surface: 492.901  Positive charged surface: 195.442  Negative charged surface: 297.459  Volume: 245.875
  Hydrophobic surface: 373.622  Hydrophilic surface: 119.279
 
 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


MMs01051839
CHEMDIV-ZINC06876749