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PUBCHEM-ZINC00439882

 MMsINC code: MMs02683657
Type: Ionized
Formula: C15H14NO4S2-
SMILES:   s1c2c(CCCC2)c(C(=O)[O-])c1NS(=O)(=O)c1ccccc1
InChI:   InChI=1/C15H15NO4S2/c17-15(18)13-11-8-4-5-9-12(11)21-14(13)16-22(19,20)10-6-2-1-3-7-10/h1-3,6-7,16H,4-5,8-9H2,(H,17,18)/p-1

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Potential Energy
Epot(MMFF94)=2.68012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.412 g/mol  logS: -4.33039  SlogP: 1.79114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0319159  Sterimol/B1: 2.66142  Sterimol/B2: 3.78226  Sterimol/B3: 4.18468
  Sterimol/B4: 5.02974  Sterimol/L: 16.0789 
 
 Surface and Volume Properties
  Accessible surface: 516.241  Positive charged surface: 271.293  Negative charged surface: 244.948  Volume: 281.375
  Hydrophobic surface: 387.92  Hydrophilic surface: 128.321
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs02683656
PUBCHEM-ZINC00439882