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CHEMBLOCK-ZINC00051165

 MMsINC code: MMs00489106
Type: Neutral
Formula: C15H17NO3S
SMILES:   S(=O)(=O)(NCC1OCCC1)c1cc2c(cc1)cccc2
InChI:   InChI=1/C15H17NO3S/c17-20(18,16-11-14-6-3-9-19-14)15-8-7-12-4-1-2-5-13(12)10-15/h1-2,4-5,7-8,10,14,16H,3,6,9,11H2/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=36.4443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.371 g/mol  logS: -3.79576  SlogP: 2.2971  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138359  Sterimol/B1: 2.55011  Sterimol/B2: 4.09466  Sterimol/B3: 4.23324
  Sterimol/B4: 6.65754  Sterimol/L: 14.9008 
 
 Surface and Volume Properties
  Accessible surface: 522.5  Positive charged surface: 306.675  Negative charged surface: 204.754  Volume: 267.5
  Hydrophobic surface: 433.164  Hydrophilic surface: 89.336
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.