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PUBCHEM-ZINC00609670

 MMsINC code: MMs02712017
Type: Neutral
Formula: C14H18N2O3S
SMILES:   S=C(NCC1OCCC1)NCc1ccc(cc1)C(O)=O
InChI:   InChI=1/C14H18N2O3S/c17-13(18)11-5-3-10(4-6-11)8-15-14(20)16-9-12-2-1-7-19-12/h3-6,12H,1-2,7-9H2,(H,17,18)(H2,15,16,20)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=38.2574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.375 g/mol  logS: -3.25329  SlogP: 1.7943  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0503455  Sterimol/B1: 2.41038  Sterimol/B2: 4.08819  Sterimol/B3: 4.79171
  Sterimol/B4: 5.0659  Sterimol/L: 18.1532 
 
 Surface and Volume Properties
  Accessible surface: 547.848  Positive charged surface: 356.877  Negative charged surface: 190.971  Volume: 275.625
  Hydrophobic surface: 346.898  Hydrophilic surface: 200.95
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02712018
PUBCHEM-ZINC00609670