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ASINEX-ZINC03883185

 MMsINC code: MMs00291821
Type: Neutral
Formula: C12H16ClNO4S
SMILES:   Clc1ccc(S(=O)(=O)NC(CC(C)C)C(O)=O)cc1
InChI:   InChI=1/C12H16ClNO4S/c1-8(2)7-11(12(15)16)14-19(17,18)10-5-3-9(13)4-6-10/h3-6,8,11,14H,7H2,1-2H3,(H,15,16)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=24.1999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.782 g/mol  logS: -3.51241  SlogP: 2.1176  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.290284  Sterimol/B1: 3.06828  Sterimol/B2: 3.53112  Sterimol/B3: 5.30695
  Sterimol/B4: 6.69245  Sterimol/L: 12.417 
 
 Surface and Volume Properties
  Accessible surface: 479.777  Positive charged surface: 234.245  Negative charged surface: 245.531  Volume: 259.375
  Hydrophobic surface: 287.869  Hydrophilic surface: 191.908
 
 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


MMs00291822
ASINEX-ZINC03883185