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ANALYTICONDISCOVERY-ZINC04270770

 MMsINC code: MMs00035118
Type: Neutral
Formula: C14H18N2O5S
SMILES:   s1cccc1C(=O)N1CCN(CC1C(OC)=O)C(=O)COC
InChI:   InChI=1/C14H18N2O5S/c1-20-9-12(17)15-5-6-16(10(8-15)14(19)21-2)13(18)11-4-3-7-22-11/h3-4,7,10H,5-6,8-9H2,1-2H3/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=133.339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.373 g/mol  logS: -1.99792  SlogP: 0.2205  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0531884  Sterimol/B1: 2.39429  Sterimol/B2: 3.74842  Sterimol/B3: 6.21255
  Sterimol/B4: 6.56377  Sterimol/L: 14.8054 
 
 Surface and Volume Properties
  Accessible surface: 553.316  Positive charged surface: 387.049  Negative charged surface: 166.267  Volume: 288.5
  Hydrophobic surface: 461.778  Hydrophilic surface: 91.538
 
 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.