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CHEMDIV-ZINC06751491

 MMsINC code: MMs01014491
Type: Neutral
Formula: C13H12ClNO4S
SMILES:   Clc1cc(NC(=O)C=2SCCOC=2C)ccc1C(O)=O
InChI:   InChI=1/C13H12ClNO4S/c1-7-11(20-5-4-19-7)12(16)15-8-2-3-9(13(17)18)10(14)6-8/h2-3,6H,4-5H2,1H3,(H,15,16)(H,17,18)

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Potential Energy
Epot(MMFF94)=87.5779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.761 g/mol  logS: -4.09652  SlogP: 2.9716  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0378482  Sterimol/B1: 2.21311  Sterimol/B2: 2.40625  Sterimol/B3: 4.02086
  Sterimol/B4: 6.66261  Sterimol/L: 16.0822 
 
 Surface and Volume Properties
  Accessible surface: 502.321  Positive charged surface: 286.441  Negative charged surface: 215.88  Volume: 259
  Hydrophobic surface: 347.696  Hydrophilic surface: 154.625
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs01014492
CHEMDIV-ZINC06751491