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ASINEX-ZINC00287636

 MMsINC code: MMs00109479
Type: Neutral
Formula: C12H16ClNO4S
SMILES:   Clc1ccc(S(=O)(=O)NC(C(CC)C)C(O)=O)cc1
InChI:   InChI=1/C12H16ClNO4S/c1-3-8(2)11(12(15)16)14-19(17,18)10-6-4-9(13)5-7-10/h4-8,11,14H,3H2,1-2H3,(H,15,16)/t8-,11+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.782 g/mol  logS: -3.19896  SlogP: 2.1176  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.24001  Sterimol/B1: 2.278  Sterimol/B2: 3.42697  Sterimol/B3: 5.00939
  Sterimol/B4: 7.8214  Sterimol/L: 12.5705 
 
 Surface and Volume Properties
  Accessible surface: 487.805  Positive charged surface: 229.316  Negative charged surface: 258.488  Volume: 261.375
  Hydrophobic surface: 301.079  Hydrophilic surface: 186.726
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00109480
ASINEX-ZINC00287636