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ENAMINE-ZINC03205670

 MMsINC code: MMs01305852
Type: Neutral
Formula: C13H16ClNO6S
SMILES:   Clc1ccc(cc1S(=O)(=O)NC(C(CC)C)C(O)=O)C(O)=O
InChI:   InChI=1/C13H16ClNO6S/c1-3-7(2)11(13(18)19)15-22(20,21)10-6-8(12(16)17)4-5-9(10)14/h4-7,11,15H,3H2,1-2H3,(H,16,17)(H,18,19)/t7-,11+/m0/s1

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Potential Energy
Epot(MMFF94)=26.1378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.791 g/mol  logS: -3.16836  SlogP: 1.8158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140473  Sterimol/B1: 3.35744  Sterimol/B2: 4.63204  Sterimol/B3: 4.79095
  Sterimol/B4: 6.19194  Sterimol/L: 14.5125 
 
 Surface and Volume Properties
  Accessible surface: 516.53  Positive charged surface: 263.709  Negative charged surface: 252.821  Volume: 285.5
  Hydrophobic surface: 261.935  Hydrophilic surface: 254.595
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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


MMs01305853
ENAMINE-ZINC03205670