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ENAMINE-ZINC03291149

 MMsINC code: MMs01353386
Type: Neutral
Formula: C17H18Cl2N2O2S
SMILES:   Clc1cc(ccc1Cl)C(=O)NCC(N1CCOCC1)c1sccc1
InChI:   InChI=1/C17H18Cl2N2O2S/c18-13-4-3-12(10-14(13)19)17(22)20-11-15(16-2-1-9-24-16)21-5-7-23-8-6-21/h1-4,9-10,15H,5-8,11H2,(H,20,22)/t15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.315 g/mol  logS: -4.76353  SlogP: 3.9537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132169  Sterimol/B1: 2.14262  Sterimol/B2: 3.72153  Sterimol/B3: 4.89595
  Sterimol/B4: 7.08656  Sterimol/L: 17.2667 
 
 Surface and Volume Properties
  Accessible surface: 589.782  Positive charged surface: 291.336  Negative charged surface: 298.445  Volume: 330
  Hydrophobic surface: 538.431  Hydrophilic surface: 51.351
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01353387
ENAMINE-ZINC03291149