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PUBCHEM-ZINC05648233

 MMsINC code: MMs03334860
Type: Neutral
Formula: C11H19N2O2PS2
SMILES:   S(P(=S)(OCCC)OCC)c1nc(cc(n1)C)C
InChI:   InChI=1/C11H19N2O2PS2/c1-5-7-15-16(17,14-6-2)18-11-12-9(3)8-10(4)13-11/h8H,5-7H2,1-4H3/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=-7.95586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.391 g/mol  logS: -4.77989  SlogP: 3.87314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0941456  Sterimol/B1: 2.87318  Sterimol/B2: 4.82275  Sterimol/B3: 5.51502
  Sterimol/B4: 6.40785  Sterimol/L: 12.8859 
 
 Surface and Volume Properties
  Accessible surface: 537.125  Positive charged surface: 314.566  Negative charged surface: 222.559  Volume: 284.25
  Hydrophobic surface: 376.575  Hydrophilic surface: 160.55
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.