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NCID-ZINC01621085

 MMsINC code: MMs02269040
Type: Neutral
Formula: C12H18N2O3S
SMILES:   S(=O)(=O)(NC1CCC(O)CC1)c1ccc(N)cc1
InChI:   InChI=1/C12H18N2O3S/c13-9-1-7-12(8-2-9)18(16,17)14-10-3-5-11(15)6-4-10/h1-2,7-8,10-11,14-15H,3-6,13H2/t10-,11-

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Potential Energy
Epot(MMFF94)=19.272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.353 g/mol  logS: -1.69712  SlogP: 0.8506  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136908  Sterimol/B1: 2.82462  Sterimol/B2: 4.17544  Sterimol/B3: 4.45869
  Sterimol/B4: 5.07919  Sterimol/L: 13.4946 
 
 Surface and Volume Properties
  Accessible surface: 473.801  Positive charged surface: 305.828  Negative charged surface: 167.972  Volume: 245.125
  Hydrophobic surface: 284.283  Hydrophilic surface: 189.518
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.