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ENAMINE-ZINC03553280

 MMsINC code: MMs01504887
Type: Neutral
Formula: C17H18ClN3O5S
SMILES:   Clc1ccccc1OCC(=O)NNC(=O)c1cc(S(=O)(=O)N(C)C)ccc1
InChI:   InChI=1/C17H18ClN3O5S/c1-21(2)27(24,25)13-7-5-6-12(10-13)17(23)20-19-16(22)11-26-15-9-4-3-8-14(15)18/h3-10H,11H2,1-2H3,(H,19,22)(H,20,23)

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Potential Energy
Epot(MMFF94)=91.8827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.866 g/mol  logS: -4.30807  SlogP: 1.4303  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.01933  Sterimol/B1: 2.10373  Sterimol/B2: 2.78241  Sterimol/B3: 4.47478
  Sterimol/B4: 7.3826  Sterimol/L: 21.2648 
 
 Surface and Volume Properties
  Accessible surface: 671.491  Positive charged surface: 366.65  Negative charged surface: 304.842  Volume: 350.625
  Hydrophobic surface: 507.925  Hydrophilic surface: 163.566
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.