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SIAL-ZINC00057094

 MMsINC code: MMs03911756
Type: Neutral
Formula: C16H19NO3S
SMILES:   S(=O)(=O)(NC(Cc1ccccc1)CO)c1ccc(cc1)C
InChI:   InChI=1/C16H19NO3S/c1-13-7-9-16(10-8-13)21(19,20)17-15(12-18)11-14-5-3-2-4-6-14/h2-10,15,17-18H,11-12H2,1H3/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=42.6526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.398 g/mol  logS: -3.32361  SlogP: 1.87689  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12873  Sterimol/B1: 3.39765  Sterimol/B2: 4.1907  Sterimol/B3: 4.26963
  Sterimol/B4: 4.47827  Sterimol/L: 15.5103 
 
 Surface and Volume Properties
  Accessible surface: 532.401  Positive charged surface: 308.006  Negative charged surface: 224.395  Volume: 290.625
  Hydrophobic surface: 425.989  Hydrophilic surface: 106.412
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.