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ASINEX-ZINC01376031

 MMsINC code: MMs00250828
Type: Neutral
Formula: C16H16ClN3O3S
SMILES:   Clc1ccccc1C(=O)Nc1sc(C(=O)N2CCOCC2)c(n1)C
InChI:   InChI=1/C16H16ClN3O3S/c1-10-13(15(22)20-6-8-23-9-7-20)24-16(18-10)19-14(21)11-4-2-3-5-12(11)17/h2-5H,6-9H2,1H3,(H,18,19,21)

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Potential Energy
Epot(MMFF94)=96.2559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.841 g/mol  logS: -4.35846  SlogP: 2.82962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0366536  Sterimol/B1: 2.16932  Sterimol/B2: 3.34165  Sterimol/B3: 3.45626
  Sterimol/B4: 7.30553  Sterimol/L: 18.0614 
 
 Surface and Volume Properties
  Accessible surface: 583.187  Positive charged surface: 350.244  Negative charged surface: 232.944  Volume: 313.25
  Hydrophobic surface: 493.03  Hydrophilic surface: 90.157
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.