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KEYORGANICS-ZINC01396774

 MMsINC code: MMs02103652
Type: Ionized
Formula: C10H12NO2S-
SMILES:   S(C(C)(C)C)c1ncc(cc1)C(=O)[O-]
InChI:   InChI=1/C10H13NO2S/c1-10(2,3)14-8-5-4-7(6-11-8)9(12)13/h4-6H,1-3H3,(H,12,13)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.277 g/mol  logS: -2.67088  SlogP: 1.3357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0917992  Sterimol/B1: 2.1731  Sterimol/B2: 3.08323  Sterimol/B3: 3.97233
  Sterimol/B4: 5.52244  Sterimol/L: 12.9331 
 
 Surface and Volume Properties
  Accessible surface: 405.782  Positive charged surface: 227.598  Negative charged surface: 178.184  Volume: 200.5
  Hydrophobic surface: 233.433  Hydrophilic surface: 172.349
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02103651
KEYORGANICS-ZINC01396774