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ENAMINE-ZINC03887427

 MMsINC code: MMs01528606
Type: Neutral
Formula: C11H13Cl2NO4S
SMILES:   Clc1cccc(Cl)c1S(=O)(=O)NC(C(C)C)C(O)=O
InChI:   InChI=1/C11H13Cl2NO4S/c1-6(2)9(11(15)16)14-19(17,18)10-7(12)4-3-5-8(10)13/h3-6,9,14H,1-2H3,(H,15,16)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=39.692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.2 g/mol  logS: -3.41803  SlogP: 2.3809  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.258791  Sterimol/B1: 2.30218  Sterimol/B2: 3.99612  Sterimol/B3: 4.76572
  Sterimol/B4: 7.03774  Sterimol/L: 11.9596 
 
 Surface and Volume Properties
  Accessible surface: 455.643  Positive charged surface: 200.171  Negative charged surface: 255.472  Volume: 255.125
  Hydrophobic surface: 281.942  Hydrophilic surface: 173.701
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs01528607
ENAMINE-ZINC03887427