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MAYBRIDGE-ZINC00118154

 MMsINC code: MMs02134694
Type: Neutral
Formula: C13H13NO4S2
SMILES:   s1cc(NS(=O)(=O)c2ccc(cc2)C)c(C(O)=O)c1C
InChI:   InChI=1/C13H13NO4S2/c1-8-3-5-10(6-4-8)20(17,18)14-11-7-19-9(2)12(11)13(15)16/h3-7,14H,1-2H3,(H,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.8795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.382 g/mol  logS: -3.45718  SlogP: 2.86394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.227787  Sterimol/B1: 2.50429  Sterimol/B2: 3.86382  Sterimol/B3: 4.93456
  Sterimol/B4: 7.2705  Sterimol/L: 13.108 
 
 Surface and Volume Properties
  Accessible surface: 501.368  Positive charged surface: 233.86  Negative charged surface: 267.508  Volume: 263.5
  Hydrophobic surface: 345.379  Hydrophilic surface: 155.989
 
 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


MMs02134695
MAYBRIDGE-ZINC00118154