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APOLLO-ZINC00160561

 MMsINC code: MMs00045867
Type: Ionized
Formula: C10H14NO2S-
SMILES:   S(=O)([O-])(=[NH])c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C10H14NO2S/c1-10(2,3)8-4-6-9(7-5-8)14(11,12)13/h4-7H,1-3H3,(H-,11,12,13)/q-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.4188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.293 g/mol  logS: -3.65546  SlogP: 1.9557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128943  Sterimol/B1: 2.4417  Sterimol/B2: 2.92386  Sterimol/B3: 4.43141
  Sterimol/B4: 4.86155  Sterimol/L: 11.947 
 
 Surface and Volume Properties
  Accessible surface: 408.646  Positive charged surface: 211.918  Negative charged surface: 196.728  Volume: 202
  Hydrophobic surface: 259.451  Hydrophilic surface: 149.195
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 3  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:


MMs00045866
APOLLO-ZINC00160561