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PUBCHEM-ZINC03641883

 MMsINC code: MMs03031546
Type: Neutral
Formula: C8H20NOPS3
SMILES:   S(P(SC)(SC)=O)CCN(CC)CC
InChI:   InChI=1/C8H20NOPS3/c1-5-9(6-2)7-8-14-11(10,12-3)13-4/h5-8H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=0.794276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.426 g/mol  logS: -2.96597  SlogP: 2.8253  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0900855  Sterimol/B1: 2.48611  Sterimol/B2: 2.57303  Sterimol/B3: 4.90238
  Sterimol/B4: 6.60541  Sterimol/L: 14.3123 
 
 Surface and Volume Properties
  Accessible surface: 496.933  Positive charged surface: 291.467  Negative charged surface: 205.466  Volume: 258.125
  Hydrophobic surface: 339.107  Hydrophilic surface: 157.826
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs03031547
PUBCHEM-ZINC03641883