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CHEMDIV-ZINC01770694

 MMsINC code: MMs00867819
Type: Neutral
Formula: C14H21NO4S
SMILES:   s1c(C)c(C)c(C(OCC)=O)c1NC(OCCCC)=O
InChI:   InChI=1/C14H21NO4S/c1-5-7-8-19-14(17)15-12-11(13(16)18-6-2)9(3)10(4)20-12/h5-8H2,1-4H3,(H,15,17)

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Potential Energy
Epot(MMFF94)=38.5659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.391 g/mol  logS: -3.8558  SlogP: 3.89024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0317257  Sterimol/B1: 3.03645  Sterimol/B2: 3.66224  Sterimol/B3: 6.14274
  Sterimol/B4: 6.46096  Sterimol/L: 16.6321 
 
 Surface and Volume Properties
  Accessible surface: 588.602  Positive charged surface: 389.962  Negative charged surface: 198.64  Volume: 287.5
  Hydrophobic surface: 460.499  Hydrophilic surface: 128.103
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.