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CHEMBRIDGE-ZINC02812257

 MMsINC code: MMs00717391
Type: Neutral
Formula: C16H17NO3S
SMILES:   s1c(C)c(C)c(C(O)=O)c1NC(=O)CCc1ccccc1
InChI:   InChI=1/C16H17NO3S/c1-10-11(2)21-15(14(10)16(19)20)17-13(18)9-8-12-6-4-3-5-7-12/h3-7H,8-9H2,1-2H3,(H,17,18)(H,19,20)

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Potential Energy
Epot(MMFF94)=59.9046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.382 g/mol  logS: -3.70653  SlogP: 3.63441  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0444907  Sterimol/B1: 3.50933  Sterimol/B2: 3.77327  Sterimol/B3: 4.62261
  Sterimol/B4: 5.38884  Sterimol/L: 17.1452 
 
 Surface and Volume Properties
  Accessible surface: 555.945  Positive charged surface: 310.1  Negative charged surface: 245.845  Volume: 287.375
  Hydrophobic surface: 433.879  Hydrophilic surface: 122.066
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00717392
CHEMBRIDGE-ZINC02812257