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IFLAB-ZINC00613843

MMsINC code: MMs01979345

Type: Neutral
Formula: C12H15NO3S
SMILES:   s1cccc1C(=O)NC1(CCCCC1)C(O)=O
InChI:   InChI=1/C12H15NO3S/c14-10(9-5-4-8-17-9)13-12(11(15)16)6-2-1-3-7-12/h4-5,8H,1-3,6-7H2,(H,13,14)(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=50.8217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.322 g/mol  logS: -2.80466  SlogP: 2.2654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173451  Sterimol/B1: 3.76407  Sterimol/B2: 3.79697  Sterimol/B3: 3.93538
  Sterimol/B4: 5.57441  Sterimol/L: 12.3867 
 
 Surface and Volume Properties
  Accessible surface: 441.24  Positive charged surface: 254.916  Negative charged surface: 186.323  Volume: 228.5
  Hydrophobic surface: 345.325  Hydrophilic surface: 95.915
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01979346
IFLAB-ZINC00613843