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APOLLO-ZINC04277296

MMsINC code: MMs00057661

Type: Ionized
Formula: C9H9O2S-
SMILES:   s1cc2c(CCCC2)c1C(=O)[O-]
InChI:   InChI=1/C9H10O2S/c10-9(11)8-7-4-2-1-3-6(7)5-12-8/h5H,1-4H2,(H,10,11)/p-1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=21.8985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.235 g/mol  logS: -2.67074  SlogP: 0.99034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0925587  Sterimol/B1: 2.50304  Sterimol/B2: 2.91951  Sterimol/B3: 2.93954
  Sterimol/B4: 6.18836  Sterimol/L: 10.8121 
 
 Surface and Volume Properties
  Accessible surface: 347.995  Positive charged surface: 193.624  Negative charged surface: 154.371  Volume: 162.625
  Hydrophobic surface: 264.933  Hydrophilic surface: 83.062
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00057660
APOLLO-ZINC04277296