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APOLLO-ZINC04208843

 MMsINC code: MMs00056889
Type: Neutral
Formula: C10H13S+
SMILES:   [S+]1(CCCC1)c1ccccc1
InChI:   InChI=1/C10H13S/c1-2-6-10(7-3-1)11-8-4-5-9-11/h1-3,6-7H,4-5,8-9H2/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.5726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.28 g/mol  logS: -2.82828  SlogP: 2.4576  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135248  Sterimol/B1: 2.80257  Sterimol/B2: 3.32855  Sterimol/B3: 3.97545
  Sterimol/B4: 4.25735  Sterimol/L: 10.9689 
 
 Surface and Volume Properties
  Accessible surface: 361.878  Positive charged surface: 242.283  Negative charged surface: 119.595  Volume: 175.5
  Hydrophobic surface: 342.648  Hydrophilic surface: 19.23
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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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Ions/Tautomers related molecules: no related molecules available.