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ASINEX-ZINC00815741

 MMsINC code: MMs00178623
Type: Neutral
Formula: C18H26N2O4S
SMILES:   s1c(C(=O)NC2CCCC2)c(C)c(C(OCC)=O)c1NC(=O)CCC
InChI:   InChI=1/C18H26N2O4S/c1-4-8-13(21)20-17-14(18(23)24-5-2)11(3)15(25-17)16(22)19-12-9-6-7-10-12/h12H,4-10H2,1-3H3,(H,19,22)(H,20,21)

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Potential Energy
Epot(MMFF94)=58.2829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.482 g/mol  logS: -4.40071  SlogP: 3.64422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0496974  Sterimol/B1: 2.53789  Sterimol/B2: 3.68064  Sterimol/B3: 3.73478
  Sterimol/B4: 11.3922  Sterimol/L: 16.0396 
 
 Surface and Volume Properties
  Accessible surface: 668.641  Positive charged surface: 456.872  Negative charged surface: 211.769  Volume: 351.625
  Hydrophobic surface: 530.794  Hydrophilic surface: 137.847
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.