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ENAMINE-ZINC03455643

 MMsINC code: MMs01453764
Type: Neutral
Formula: C16H20ClN5OS
SMILES:   Clc1cc(ccc1)-c1nnc(SCC(=O)N2CCCCC2C)n1N
InChI:   InChI=1/C16H20ClN5OS/c1-11-5-2-3-8-21(11)14(23)10-24-16-20-19-15(22(16)18)12-6-4-7-13(17)9-12/h4,6-7,9,11H,2-3,5,8,10,18H2,1H3/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.889 g/mol  logS: -6.15434  SlogP: 2.8054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0173286  Sterimol/B1: 2.08753  Sterimol/B2: 2.96511  Sterimol/B3: 3.47233
  Sterimol/B4: 6.80791  Sterimol/L: 18.6922 
 
 Surface and Volume Properties
  Accessible surface: 609.462  Positive charged surface: 348.274  Negative charged surface: 261.188  Volume: 328.875
  Hydrophobic surface: 449.051  Hydrophilic surface: 160.411
 
 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: no related molecules available.