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NCID-ZINC01609984

 MMsINC code: MMs02260911
Type: Neutral
Formula: C17H17NO2S
SMILES:   s1c2c(nc1C(O)(C(O)CC)c1ccccc1)cccc2
InChI:   InChI=1/C17H17NO2S/c1-2-15(19)17(20,12-8-4-3-5-9-12)16-18-13-10-6-7-11-14(13)21-16/h3-11,15,19-20H,2H2,1H3/t15-,17+/m0/s1

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Potential Energy
Epot(MMFF94)=91.2254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.394 g/mol  logS: -3.76717  SlogP: 3.6146  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143565  Sterimol/B1: 2.45287  Sterimol/B2: 3.68713  Sterimol/B3: 4.34638
  Sterimol/B4: 8.3152  Sterimol/L: 14.108 
 
 Surface and Volume Properties
  Accessible surface: 527.395  Positive charged surface: 307.175  Negative charged surface: 220.22  Volume: 286.625
  Hydrophobic surface: 435.986  Hydrophilic surface: 91.409
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.