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CHEMBRIDGE-ZINC00235341

 MMsINC code: MMs00597194
Type: Ionized
Formula: C16H16NO3S-
SMILES:   s1c(cc(C(=O)[O-])c1NC(=O)C(C)(C)C)-c1ccccc1
InChI:   InChI=1/C16H17NO3S/c1-16(2,3)15(20)17-13-11(14(18)19)9-12(21-13)10-7-5-4-6-8-10/h4-9H,1-3H3,(H,17,20)(H,18,19)/p-1

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Potential Energy
Epot(MMFF94)=41.7843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.374 g/mol  logS: -4.78968  SlogP: 2.7632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0514678  Sterimol/B1: 2.2416  Sterimol/B2: 3.34421  Sterimol/B3: 3.89939
  Sterimol/B4: 7.81985  Sterimol/L: 15.8747 
 
 Surface and Volume Properties
  Accessible surface: 529.047  Positive charged surface: 283.756  Negative charged surface: 245.291  Volume: 282.875
  Hydrophobic surface: 381.129  Hydrophilic surface: 147.918
 
 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:


MMs00597193
CHEMBRIDGE-ZINC00235341