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MAYBRIDGE-ZINC00134007

 MMsINC code: MMs02137919
Type: Neutral
Formula: C15H12ClNO4S
SMILES:   Clc1cc(C(O)=O)c(S(=O)c2ccccc2C(=O)NC)cc1
InChI:   InChI=1/C15H12ClNO4S/c1-17-14(18)10-4-2-3-5-12(10)22(21)13-7-6-9(16)8-11(13)15(19)20/h2-8H,1H3,(H,17,18)(H,19,20)/t22-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.14 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.783 g/mol  logS: -4.34873  SlogP: 2.5645  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13682  Sterimol/B1: 3.24289  Sterimol/B2: 3.28277  Sterimol/B3: 4.5633
  Sterimol/B4: 7.82553  Sterimol/L: 12.7064 
 
 Surface and Volume Properties
  Accessible surface: 509.719  Positive charged surface: 290.501  Negative charged surface: 219.218  Volume: 280.5
  Hydrophobic surface: 376.08  Hydrophilic surface: 133.639
 
 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


MMs02137920
MAYBRIDGE-ZINC00134007