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NIH-ZINC04001776

 MMsINC code: MMs02526571
Type: Neutral
Formula: C13H18N2O4S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C(=O)NCC1OCCC1)C
InChI:   InChI=1/C13H18N2O4S/c1-20(17,18)15-11-6-4-10(5-7-11)13(16)14-9-12-3-2-8-19-12/h4-7,12,15H,2-3,8-9H2,1H3,(H,14,16)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=43.1667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.363 g/mol  logS: -2.06401  SlogP: 0.9669  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0484839  Sterimol/B1: 2.19594  Sterimol/B2: 3.73202  Sterimol/B3: 4.69362
  Sterimol/B4: 4.85729  Sterimol/L: 16.9568 
 
 Surface and Volume Properties
  Accessible surface: 535.237  Positive charged surface: 342.536  Negative charged surface: 192.7  Volume: 266.75
  Hydrophobic surface: 386.491  Hydrophilic surface: 148.746
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.