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PUBCHEM-ZINC06584529

 MMsINC code: MMs03809386
Type: Neutral
Formula: C16H19NO3S
SMILES:   S(CC1NC(CO)C(O)C1O)c1cc2c(cc1)cccc2
InChI:   InChI=1/C16H19NO3S/c18-8-13-15(19)16(20)14(17-13)9-21-12-6-5-10-3-1-2-4-11(10)7-12/h1-7,13-20H,8-9H2/t13-,14+,15-,16-/m1/s1

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Potential Energy
Epot(MMFF94)=97.7457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.398 g/mol  logS: -3.59232  SlogP: 0.9864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0411739  Sterimol/B1: 2.84667  Sterimol/B2: 4.0045  Sterimol/B3: 4.01276
  Sterimol/B4: 5.03618  Sterimol/L: 16.5916 
 
 Surface and Volume Properties
  Accessible surface: 555.302  Positive charged surface: 341.243  Negative charged surface: 202.987  Volume: 286.125
  Hydrophobic surface: 374.915  Hydrophilic surface: 180.387
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03809387
PUBCHEM-ZINC06584529