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ENAMINE-ZINC03885414

 MMsINC code: MMs01527248
Type: Neutral
Formula: C12H11ClN2O3S
SMILES:   Clc1ccc(NS(=O)(=O)c2cc(N)c(O)cc2)cc1
InChI:   InChI=1/C12H11ClN2O3S/c13-8-1-3-9(4-2-8)15-19(17,18)10-5-6-12(16)11(14)7-10/h1-7,15-16H,14H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.75 g/mol  logS: -3.13994  SlogP: 2.4286  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.219208  Sterimol/B1: 2.63747  Sterimol/B2: 4.72193  Sterimol/B3: 5.18181
  Sterimol/B4: 5.64503  Sterimol/L: 12.6678 
 
 Surface and Volume Properties
  Accessible surface: 474.776  Positive charged surface: 233.53  Negative charged surface: 241.246  Volume: 244.5
  Hydrophobic surface: 290.656  Hydrophilic surface: 184.12
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.