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NCID-ZINC05518535

 MMsINC code: MMs02469634
Type: Neutral
Formula: C13H17NO2S
SMILES:   S(=O)(C1CCCCCNC1=O)c1ccccc1
InChI:   InChI=1/C13H17NO2S/c15-13-12(9-5-2-6-10-14-13)17(16)11-7-3-1-4-8-11/h1,3-4,7-8,12H,2,5-6,9-10H2,(H,14,15)/t12-,17+/m1/s1

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Potential Energy
Epot(MMFF94)=107.986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.35 g/mol  logS: -2.80354  SlogP: 1.853  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134037  Sterimol/B1: 2.90775  Sterimol/B2: 3.53524  Sterimol/B3: 4.31673
  Sterimol/B4: 5.05412  Sterimol/L: 12.8108 
 
 Surface and Volume Properties
  Accessible surface: 439.878  Positive charged surface: 294.424  Negative charged surface: 145.454  Volume: 234.75
  Hydrophobic surface: 361.947  Hydrophilic surface: 77.931
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.