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DSC-ZINC02572415

 MMsINC code: MMs01221755
Type: Neutral
Formula: C7H17O3PS2
SMILES:   S(C(SC)P(OCC)(OCC)=O)C
InChI:   InChI=1/C7H17O3PS2/c1-5-9-11(8,10-6-2)7(12-3)13-4/h7H,5-6H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.5538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.316 g/mol  logS: -1.68605  SlogP: 2.1919  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187541  Sterimol/B1: 2.02441  Sterimol/B2: 3.64844  Sterimol/B3: 4.66366
  Sterimol/B4: 8.00836  Sterimol/L: 12.6019 
 
 Surface and Volume Properties
  Accessible surface: 454.495  Positive charged surface: 276.381  Negative charged surface: 178.114  Volume: 223.25
  Hydrophobic surface: 318.446  Hydrophilic surface: 136.049
 
 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.