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OAKWOOD-ZINC02570446

 MMsINC code: MMs02546402
Type: Ionized
Formula: C9H12NO2S-
SMILES:   s1c(C(=O)[O-])c(N)cc1C(C)(C)C
InChI:   InChI=1/C9H13NO2S/c1-9(2,3)6-4-5(10)7(13-6)8(11)12/h4H,10H2,1-3H3,(H,11,12)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.6719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.266 g/mol  logS: -2.06098  SlogP: 0.9913  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126153  Sterimol/B1: 2.40599  Sterimol/B2: 3.05473  Sterimol/B3: 4.90795
  Sterimol/B4: 5.23057  Sterimol/L: 11.3161 
 
 Surface and Volume Properties
  Accessible surface: 383.184  Positive charged surface: 221.912  Negative charged surface: 161.272  Volume: 184.5
  Hydrophobic surface: 202.574  Hydrophilic surface: 180.61
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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:


MMs02546401
OAKWOOD-ZINC02570446