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MAYBRIDGE-ZINC00082101

 MMsINC code: MMs02129018
Type: Neutral
Formula: C14H15NO4S2
SMILES:   s1cc(C)c(S(=O)(=O)Nc2ccc(cc2)C)c1C(OC)=O
InChI:   InChI=1/C14H15NO4S2/c1-9-4-6-11(7-5-9)15-21(17,18)13-10(2)8-20-12(13)14(16)19-3/h4-8,15H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.409 g/mol  logS: -3.86951  SlogP: 2.95234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189602  Sterimol/B1: 2.75405  Sterimol/B2: 3.61895  Sterimol/B3: 5.57013
  Sterimol/B4: 6.40794  Sterimol/L: 14.0243 
 
 Surface and Volume Properties
  Accessible surface: 512.59  Positive charged surface: 288.771  Negative charged surface: 223.819  Volume: 279
  Hydrophobic surface: 423.503  Hydrophilic surface: 89.087
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.