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ASINEX-ZINC00877975

 MMsINC code: MMs00204610
Type: Neutral
Formula: C17H20ClN3O2S
SMILES:   Clc1ccc(cc1)-c1nnc(SCC(OC2CCCCC2)=O)n1C
InChI:   InChI=1/C17H20ClN3O2S/c1-21-16(12-7-9-13(18)10-8-12)19-20-17(21)24-11-15(22)23-14-5-3-2-4-6-14/h7-10,14H,2-6,11H2,1H3

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Potential Energy
Epot(MMFF94)=55.2783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.885 g/mol  logS: -6.79979  SlogP: 4.4627  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0198616  Sterimol/B1: 2.12434  Sterimol/B2: 2.49667  Sterimol/B3: 4.0046
  Sterimol/B4: 5.93203  Sterimol/L: 21.9363 
 
 Surface and Volume Properties
  Accessible surface: 627.725  Positive charged surface: 373.088  Negative charged surface: 254.637  Volume: 331.25
  Hydrophobic surface: 523.512  Hydrophilic surface: 104.213
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.