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ASINEX-ZINC02075366

 MMsINC code: MMs00263431
Type: Neutral
Formula: C17H26N2O4S
SMILES:   s1c2c(CCCC2)c(C(OCC)=O)c1NC(=O)CCN(CCO)C
InChI:   InChI=1/C17H26N2O4S/c1-3-23-17(22)15-12-6-4-5-7-13(12)24-16(15)18-14(21)8-9-19(2)10-11-20/h20H,3-11H2,1-2H3,(H,18,21)

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Potential Energy
Epot(MMFF94)=73.3504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.471 g/mol  logS: -2.927  SlogP: 2.05624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0378655  Sterimol/B1: 2.5055  Sterimol/B2: 2.72395  Sterimol/B3: 4.54781
  Sterimol/B4: 10.3449  Sterimol/L: 18.0557 
 
 Surface and Volume Properties
  Accessible surface: 649.902  Positive charged surface: 496.045  Negative charged surface: 153.857  Volume: 342
  Hydrophobic surface: 508.497  Hydrophilic surface: 141.405
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00263432
ASINEX-ZINC02075366