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ENAMINE-ZINC05065779

 MMsINC code: MMs01581510
Type: Neutral
Formula: C17H15ClN2O4S
SMILES:   Clc1cc(ccc1)C(=O)NNC(=O)CSc1cc2OCCOc2cc1
InChI:   InChI=1/C17H15ClN2O4S/c18-12-3-1-2-11(8-12)17(22)20-19-16(21)10-25-13-4-5-14-15(9-13)24-7-6-23-14/h1-5,8-9H,6-7,10H2,(H,19,21)(H,20,22)

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Potential Energy
Epot(MMFF94)=99.7375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.836 g/mol  logS: -5.61513  SlogP: 2.6645  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00445971  Sterimol/B1: 2.88299  Sterimol/B2: 2.94285  Sterimol/B3: 3.18992
  Sterimol/B4: 6.01058  Sterimol/L: 21.2663 
 
 Surface and Volume Properties
  Accessible surface: 618.349  Positive charged surface: 324.901  Negative charged surface: 293.447  Volume: 324.25
  Hydrophobic surface: 463.849  Hydrophilic surface: 154.5
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.