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CHEMBRIDGE-ZINC02812257

 MMsINC code: MMs00717392
Type: Ionized
Formula: C16H16NO3S-
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)/p-1

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Potential Energy
Epot(MMFF94)=30.5126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.374 g/mol  logS: -3.96698  SlogP: 2.29971  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.041711  Sterimol/B1: 3.63502  Sterimol/B2: 3.64798  Sterimol/B3: 3.69143
  Sterimol/B4: 5.7208  Sterimol/L: 16.9736 
 
 Surface and Volume Properties
  Accessible surface: 545.467  Positive charged surface: 295.784  Negative charged surface: 249.683  Volume: 289.125
  Hydrophobic surface: 434.339  Hydrophilic surface: 111.128
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs00717391
CHEMBRIDGE-ZINC02812257