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ENAMINE-ZINC04809562

MMsINC code: MMs01552850

Type: Neutral
Formula: C14H12ClNO4S
SMILES:   Clc1ccc(S(=O)(=O)Nc2cc(ccc2C)C(O)=O)cc1
InChI:   InChI=1/C14H12ClNO4S/c1-9-2-3-10(14(17)18)8-13(9)16-21(19,20)12-6-4-11(15)5-7-12/h2-8,16H,1H3,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=45.9814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.772 g/mol  logS: -3.91088  SlogP: 3.14742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.276776  Sterimol/B1: 2.28196  Sterimol/B2: 3.81833  Sterimol/B3: 5.43653
  Sterimol/B4: 7.73804  Sterimol/L: 12.0843 
 
 Surface and Volume Properties
  Accessible surface: 504.753  Positive charged surface: 219.545  Negative charged surface: 285.208  Volume: 267.75
  Hydrophobic surface: 337.844  Hydrophilic surface: 166.909
 
 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


MMs01552851
ENAMINE-ZINC04809562