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PUBCHEM-ZINC06535255

 MMsINC code: MMs03786410
Type: Neutral
Formula: C13H16N2O3S
SMILES:   S(CC1NC(CO)C(O)C1O)c1ccc(cc1)C#N
InChI:   InChI=1/C13H16N2O3S/c14-5-8-1-3-9(4-2-8)19-7-11-13(18)12(17)10(6-16)15-11/h1-4,10-13,15-18H,6-7H2/t10-,11+,12-,13-/m1/s1

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Potential Energy
Epot(MMFF94)=85.8552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.348 g/mol  logS: -2.06537  SlogP: -0.295116  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0571558  Sterimol/B1: 3.13623  Sterimol/B2: 3.55919  Sterimol/B3: 3.60081
  Sterimol/B4: 5.34524  Sterimol/L: 16.2212 
 
 Surface and Volume Properties
  Accessible surface: 515.856  Positive charged surface: 320.859  Negative charged surface: 194.996  Volume: 260.125
  Hydrophobic surface: 257.765  Hydrophilic surface: 258.091
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03786411
PUBCHEM-ZINC06535255