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CHEMBRIDGE-ZINC02737478

 MMsINC code: MMs00714434
Type: Neutral
Formula: C18H25NO5S
SMILES:   s1c2c(CCCCCC2)c(C(OCC)=O)c1NC(=O)CCCC(O)=O
InChI:   InChI=1/C18H25NO5S/c1-2-24-18(23)16-12-8-5-3-4-6-9-13(12)25-17(16)19-14(20)10-7-11-15(21)22/h2-11H2,1H3,(H,19,20)(H,21,22)

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Potential Energy
Epot(MMFF94)=100.597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.466 g/mol  logS: -4.34162  SlogP: 3.77714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.044362  Sterimol/B1: 2.37107  Sterimol/B2: 2.47951  Sterimol/B3: 4.30884
  Sterimol/B4: 10.6924  Sterimol/L: 17.944 
 
 Surface and Volume Properties
  Accessible surface: 638.082  Positive charged surface: 441.491  Negative charged surface: 196.591  Volume: 341.5
  Hydrophobic surface: 452.671  Hydrophilic surface: 185.411
 
 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


MMs00714435
CHEMBRIDGE-ZINC02737478