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ASINEX-ZINC00116579

 MMsINC code: MMs00077442
Type: Neutral
Formula: C15H19NO5S
SMILES:   s1c2c(CCCC2)c(C(OCC)=O)c1NC(=O)CCC(O)=O
InChI:   InChI=1/C15H19NO5S/c1-2-21-15(20)13-9-5-3-4-6-10(9)22-14(13)16-11(17)7-8-12(18)19/h2-8H2,1H3,(H,16,17)(H,18,19)

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Potential Energy
Epot(MMFF94)=39.9643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.385 g/mol  logS: -3.10941  SlogP: 2.60684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0435004  Sterimol/B1: 2.12085  Sterimol/B2: 2.51633  Sterimol/B3: 4.60133
  Sterimol/B4: 10.2685  Sterimol/L: 16.6591 
 
 Surface and Volume Properties
  Accessible surface: 577.923  Positive charged surface: 389.793  Negative charged surface: 188.13  Volume: 293.5
  Hydrophobic surface: 391.679  Hydrophilic surface: 186.244
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00077443
ASINEX-ZINC00116579