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ENAMINE-ZINC06623224

 MMsINC code: MMs01686872
Type: Neutral
Formula: C12H10ClNO4S2
SMILES:   Clc1sc(S(=O)(=O)Nc2cc(ccc2C)C(O)=O)cc1
InChI:   InChI=1/C12H10ClNO4S2/c1-7-2-3-8(12(15)16)6-9(7)14-20(17,18)11-5-4-10(13)19-11/h2-6,14H,1H3,(H,15,16)

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Potential Energy
Epot(MMFF94)=47.18 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.8 g/mol  logS: -4.18715  SlogP: 3.20892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.282887  Sterimol/B1: 2.30362  Sterimol/B2: 3.99388  Sterimol/B3: 5.17616
  Sterimol/B4: 8.45442  Sterimol/L: 11.9538 
 
 Surface and Volume Properties
  Accessible surface: 496.382  Positive charged surface: 201.444  Negative charged surface: 294.937  Volume: 258.75
  Hydrophobic surface: 326.928  Hydrophilic surface: 169.454
 
 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


MMs01686873
ENAMINE-ZINC06623224