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AURORAFEINCHEMIE-ZINC03947363

 MMsINC code: MMs00458222
Type: Neutral
Formula: C12H17PS
SMILES:   SC1CCCCC1Pc1ccccc1
InChI:   InChI=1/C12H17PS/c14-12-9-5-4-8-11(12)13-10-6-2-1-3-7-10/h1-3,6-7,11-14H,4-5,8-9H2/t11-,12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.4702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.308 g/mol  logS: -3.63131  SlogP: 3.2314  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.128301  Sterimol/B1: 2.81051  Sterimol/B2: 3.95528  Sterimol/B3: 4.08618
  Sterimol/B4: 5.24019  Sterimol/L: 12.5287 
 
 Surface and Volume Properties
  Accessible surface: 435.754  Positive charged surface: 267.996  Negative charged surface: 167.758  Volume: 227.125
  Hydrophobic surface: 375.163  Hydrophilic surface: 60.591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.