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PUBCHEM-ZINC06070145

 MMsINC code: MMs03523034
Type: Neutral
Formula: C10H15O3PS2
SMILES:   S(C)c1ccc(OP(SC)(OC)=O)cc1C
InChI:   InChI=1/C10H15O3PS2/c1-8-7-9(5-6-10(8)15-3)13-14(11,12-2)16-4/h5-7H,1-4H3/t14-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.9752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.333 g/mol  logS: -3.59913  SlogP: 3.14302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116603  Sterimol/B1: 2.29028  Sterimol/B2: 2.47626  Sterimol/B3: 4.99414
  Sterimol/B4: 6.46552  Sterimol/L: 14.1096 
 
 Surface and Volume Properties
  Accessible surface: 492.207  Positive charged surface: 292.36  Negative charged surface: 199.848  Volume: 245
  Hydrophobic surface: 398.425  Hydrophilic surface: 93.782
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.