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CHEMBLOCK-ZINC06668826

 MMsINC code: MMs00583110
Type: Neutral
Formula: C13H13NO4S2
SMILES:   s1cc(S(=O)(=O)N(C)c2cc(ccc2)C)cc1C(O)=O
InChI:   InChI=1/C13H13NO4S2/c1-9-4-3-5-10(6-9)14(2)20(17,18)11-7-12(13(15)16)19-8-11/h3-8H,1-2H3,(H,15,16)

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Potential Energy
Epot(MMFF94)=61.3527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.382 g/mol  logS: -3.37229  SlogP: 2.57982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0914612  Sterimol/B1: 2.45301  Sterimol/B2: 4.12902  Sterimol/B3: 5.0233
  Sterimol/B4: 5.3208  Sterimol/L: 15.2602 
 
 Surface and Volume Properties
  Accessible surface: 499.005  Positive charged surface: 239.107  Negative charged surface: 259.898  Volume: 261.375
  Hydrophobic surface: 343.281  Hydrophilic surface: 155.724
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00583111
CHEMBLOCK-ZINC06668826