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ENAMINE-ZINC04206083

 MMsINC code: MMs01533957
Type: Neutral
Formula: C10H10ClNO4S
SMILES:   Clc1ccc(cc1S(=O)(=O)NC1CC1)C(O)=O
InChI:   InChI=1/C10H10ClNO4S/c11-8-4-1-6(10(13)14)5-9(8)17(15,16)12-7-2-3-7/h1,4-5,7,12H,2-3H2,(H,13,14)

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Potential Energy
Epot(MMFF94)=16.8623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.712 g/mol  logS: -2.47893  SlogP: 1.4789  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175312  Sterimol/B1: 3.09492  Sterimol/B2: 4.19473  Sterimol/B3: 4.90422
  Sterimol/B4: 5.03672  Sterimol/L: 12.7757 
 
 Surface and Volume Properties
  Accessible surface: 442.16  Positive charged surface: 209.706  Negative charged surface: 232.454  Volume: 219.5
  Hydrophobic surface: 231.481  Hydrophilic surface: 210.679
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01533958
ENAMINE-ZINC04206083