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ASINEX-ZINC04610623

 MMsINC code: MMs00355551
Type: Neutral
Formula: C14H24N2O6S
SMILES:   S1CC(NC(OC)=O)C(NC(OC)=O)C1CCCCC(OC)=O
InChI:   InChI=1/C14H24N2O6S/c1-20-11(17)7-5-4-6-10-12(16-14(19)22-3)9(8-23-10)15-13(18)21-2/h9-10,12H,4-8H2,1-3H3,(H,15,18)(H,16,19)/t9-,10-,12+/m1/s1

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Potential Energy
Epot(MMFF94)=18.9169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.42 g/mol  logS: -2.12544  SlogP: 1.2844  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0684311  Sterimol/B1: 2.9263  Sterimol/B2: 4.59661  Sterimol/B3: 5.28209
  Sterimol/B4: 7.2024  Sterimol/L: 19.2219 
 
 Surface and Volume Properties
  Accessible surface: 642.721  Positive charged surface: 507.46  Negative charged surface: 135.261  Volume: 322.625
  Hydrophobic surface: 456.141  Hydrophilic surface: 186.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.