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ENAMINE-ZINC02637978

 MMsINC code: MMs01266929
Type: Neutral
Formula: C12H14ClNO6S2
SMILES:   Clc1ccc(cc1S(=O)(=O)NC(CCSC)C(O)=O)C(O)=O
InChI:   InChI=1/C12H14ClNO6S2/c1-21-5-4-9(12(17)18)14-22(19,20)10-6-7(11(15)16)2-3-8(10)13/h2-3,6,9,14H,4-5H2,1H3,(H,15,16)(H,17,18)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=23.9254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.83 g/mol  logS: -3.11604  SlogP: 1.5228  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.245547  Sterimol/B1: 2.41265  Sterimol/B2: 3.05292  Sterimol/B3: 5.59316
  Sterimol/B4: 9.12813  Sterimol/L: 12.1224 
 
 Surface and Volume Properties
  Accessible surface: 524.097  Positive charged surface: 247.557  Negative charged surface: 276.541  Volume: 287.625
  Hydrophobic surface: 235.17  Hydrophilic surface: 288.927
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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


MMs01266930
ENAMINE-ZINC02637978