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ASINEX-ZINC04985911

 MMsINC code: MMs00422890
Type: Neutral
Formula: C15H20ClN3O4S
SMILES:   Clc1ccc(S(=O)(=O)N2CCN(C(=O)N3CCOCC3)C2C)cc1
InChI:   InChI=1/C15H20ClN3O4S/c1-12-18(15(20)17-8-10-23-11-9-17)6-7-19(12)24(21,22)14-4-2-13(16)3-5-14/h2-5,12H,6-11H2,1H3/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=126.834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.861 g/mol  logS: -2.4828  SlogP: 1.4445  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0983779  Sterimol/B1: 3.7616  Sterimol/B2: 3.97521  Sterimol/B3: 4.69284
  Sterimol/B4: 5.63362  Sterimol/L: 15.8595 
 
 Surface and Volume Properties
  Accessible surface: 553.51  Positive charged surface: 327.462  Negative charged surface: 226.048  Volume: 317.125
  Hydrophobic surface: 435.512  Hydrophilic surface: 117.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.