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ASINEX-ZINC04951022

 MMsINC code: MMs00411428
Type: Neutral
Formula: C13H22N2O3S
SMILES:   S1CC2NC(=O)NC2C1CCCCC(OCCC)=O
InChI:   InChI=1/C13H22N2O3S/c1-2-7-18-11(16)6-4-3-5-10-12-9(8-19-10)14-13(17)15-12/h9-10,12H,2-8H2,1H3,(H2,14,15,17)/t9-,10-,12+/m1/s1

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Potential Energy
Epot(MMFF94)=35.4598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.396 g/mol  logS: -2.31827  SlogP: 1.6654  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0240125  Sterimol/B1: 2.73076  Sterimol/B2: 3.30936  Sterimol/B3: 4.05228
  Sterimol/B4: 4.41117  Sterimol/L: 19.2129 
 
 Surface and Volume Properties
  Accessible surface: 557.63  Positive charged surface: 403.739  Negative charged surface: 153.892  Volume: 273.625
  Hydrophobic surface: 345.825  Hydrophilic surface: 211.805
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.