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PUBCHEM-ZINC06070148

 MMsINC code: MMs03523037
Type: Neutral
Formula: C9H13O3PS2
SMILES:   S(C)c1ccc(OP(=S)(OC)O)cc1C
InChI:   InChI=1/C9H13O3PS2/c1-7-6-8(4-5-9(7)15-3)12-13(10,14)11-2/h4-6H,1-3H3,(H,10,14)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=23.1592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.306 g/mol  logS: -3.65799  SlogP: 2.95892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0422845  Sterimol/B1: 2.20415  Sterimol/B2: 3.18656  Sterimol/B3: 3.31618
  Sterimol/B4: 6.3254  Sterimol/L: 14.5186 
 
 Surface and Volume Properties
  Accessible surface: 453.829  Positive charged surface: 258.203  Negative charged surface: 195.625  Volume: 225.875
  Hydrophobic surface: 310.045  Hydrophilic surface: 143.784
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.