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PUBCHEM-ZINC05701273

 MMsINC code: MMs03353410
Type: Neutral
Formula: C9H12ClO3PS2
SMILES:   Clc1cc(OP(=S)(OC)OC)ccc1SC
InChI:   InChI=1/C9H12ClO3PS2/c1-11-14(15,12-2)13-7-4-5-9(16-3)8(10)6-7/h4-6H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.7524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.751 g/mol  logS: -4.57699  SlogP: 3.958  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0585436  Sterimol/B1: 3.21136  Sterimol/B2: 3.64785  Sterimol/B3: 4.92346
  Sterimol/B4: 5.24989  Sterimol/L: 14.8299 
 
 Surface and Volume Properties
  Accessible surface: 467.366  Positive charged surface: 254.232  Negative charged surface: 213.134  Volume: 242.375
  Hydrophobic surface: 359.976  Hydrophilic surface: 107.39
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.