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IFLAB-ZINC02711161

 MMsINC code: MMs01998493
Type: Neutral
Formula: C15H18N2O5S
SMILES:   S1CC(=O)N(CC(=O)Nc2cc(OC)ccc2OC)C(=O)C1C
InChI:   InChI=1/C15H18N2O5S/c1-9-15(20)17(14(19)8-23-9)7-13(18)16-11-6-10(21-2)4-5-12(11)22-3/h4-6,9H,7-8H2,1-3H3,(H,16,18)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=104.325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.384 g/mol  logS: -3.60955  SlogP: 1.1328  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102834  Sterimol/B1: 2.26811  Sterimol/B2: 5.23957  Sterimol/B3: 6.43107
  Sterimol/B4: 6.60231  Sterimol/L: 14.6839 
 
 Surface and Volume Properties
  Accessible surface: 576.904  Positive charged surface: 407.174  Negative charged surface: 169.73  Volume: 299
  Hydrophobic surface: 407.293  Hydrophilic surface: 169.611
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.