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ENAMINE-ZINC04305388

 MMsINC code: MMs01538202
Type: Ionized
Formula: C11H12ClN2O6S-
SMILES:   Clc1ccc(S(=O)(=O)NC(C(C)C)C(=O)[O-])cc1[N+](=O)[O-]
InChI:   InChI=1/C11H13ClN2O6S/c1-6(2)10(11(15)16)13-21(19,20)7-3-4-8(12)9(5-7)14(17)18/h3-6,10,13H,1-2H3,(H,15,16)/p-1/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.744 g/mol  logS: -3.73442  SlogP: 0.301  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.263586  Sterimol/B1: 2.3988  Sterimol/B2: 3.35008  Sterimol/B3: 5.02768
  Sterimol/B4: 7.47935  Sterimol/L: 12.9695 
 
 Surface and Volume Properties
  Accessible surface: 498.166  Positive charged surface: 176.5  Negative charged surface: 321.666  Volume: 263.375
  Hydrophobic surface: 241.189  Hydrophilic surface: 256.977
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs01538201
ENAMINE-ZINC04305388