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NCID-ZINC01675891

 MMsINC code: MMs02311178
Type: Neutral
Formula: C14H17NO5S
SMILES:   S(=O)(=O)(N1C(CCC1=O)C(OCC)=O)c1ccc(cc1)C
InChI:   InChI=1/C14H17NO5S/c1-3-20-14(17)12-8-9-13(16)15(12)21(18,19)11-6-4-10(2)5-7-11/h4-7,12H,3,8-9H2,1-2H3/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=31.5439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.358 g/mol  logS: -3.1459  SlogP: 1.23782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0998192  Sterimol/B1: 2.16488  Sterimol/B2: 3.22246  Sterimol/B3: 4.79068
  Sterimol/B4: 8.4272  Sterimol/L: 14.5253 
 
 Surface and Volume Properties
  Accessible surface: 532.096  Positive charged surface: 317.993  Negative charged surface: 214.103  Volume: 272.75
  Hydrophobic surface: 410.711  Hydrophilic surface: 121.385
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.