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PUBCHEM-ZINC06226226

 MMsINC code: MMs03621263
Type: Neutral
Formula: C14H18N2O4S
SMILES:   s1cccc1C(=O)C(=O)NC(C(=O)NC1CCCC1)CO
InChI:   InChI=1/C14H18N2O4S/c17-8-10(13(19)15-9-4-1-2-5-9)16-14(20)12(18)11-6-3-7-21-11/h3,6-7,9-10,17H,1-2,4-5,8H2,(H,15,19)(H,16,20)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=73.3019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.374 g/mol  logS: -2.59498  SlogP: 0.4667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0609658  Sterimol/B1: 3.05364  Sterimol/B2: 3.46303  Sterimol/B3: 3.58157
  Sterimol/B4: 4.26849  Sterimol/L: 17.7439 
 
 Surface and Volume Properties
  Accessible surface: 547.953  Positive charged surface: 336.307  Negative charged surface: 211.646  Volume: 278.375
  Hydrophobic surface: 401.483  Hydrophilic surface: 146.47
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.