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MAYBRIDGE-ZINC02143976

 MMsINC code: MMs02158355
Type: Neutral
Formula: C12H14ClNO3S
SMILES:   Clc1ccc(SCC(=O)NCC(OCC)=O)cc1
InChI:   InChI=1/C12H14ClNO3S/c1-2-17-12(16)7-14-11(15)8-18-10-5-3-9(13)4-6-10/h3-6H,2,7-8H2,1H3,(H,14,15)

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Potential Energy
Epot(MMFF94)=49.2508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.767 g/mol  logS: -4.04852  SlogP: 2.1114  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00835203  Sterimol/B1: 2.37534  Sterimol/B2: 2.37682  Sterimol/B3: 3.97824
  Sterimol/B4: 4.10248  Sterimol/L: 19.3741 
 
 Surface and Volume Properties
  Accessible surface: 531.716  Positive charged surface: 289.366  Negative charged surface: 242.35  Volume: 255.375
  Hydrophobic surface: 378.815  Hydrophilic surface: 152.901
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.