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ENAMINE-ZINC03472580

 MMsINC code: MMs01461921
Type: Neutral
Formula: C16H20ClN5OS
SMILES:   Clc1cc(ccc1)-c1nnc(SCC(=O)NC2CCCCC2)n1N
InChI:   InChI=1/C16H20ClN5OS/c17-12-6-4-5-11(9-12)15-20-21-16(22(15)18)24-10-14(23)19-13-7-2-1-3-8-13/h4-6,9,13H,1-3,7-8,10,18H2,(H,19,23)

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Potential Energy
Epot(MMFF94)=55.9819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.889 g/mol  logS: -6.65011  SlogP: 2.8533  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0188008  Sterimol/B1: 2.48242  Sterimol/B2: 3.03604  Sterimol/B3: 3.3957
  Sterimol/B4: 5.96404  Sterimol/L: 20.7571 
 
 Surface and Volume Properties
  Accessible surface: 622.426  Positive charged surface: 367.473  Negative charged surface: 254.953  Volume: 329.625
  Hydrophobic surface: 459.265  Hydrophilic surface: 163.161
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.