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NCID-ZINC01575958

 MMsINC code: MMs02234570
Type: Neutral
Formula: C10H15OPS
SMILES:   S=P(O)(C(C)(C)C)c1ccccc1
InChI:   InChI=1/C10H15OPS/c1-10(2,3)12(11,13)9-7-5-4-6-8-9/h4-8H,1-3H3,(H,11,13)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=54.0163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.269 g/mol  logS: -3.07041  SlogP: 2.4972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19988  Sterimol/B1: 2.37551  Sterimol/B2: 3.91971  Sterimol/B3: 4.0445
  Sterimol/B4: 6.56473  Sterimol/L: 11.5456 
 
 Surface and Volume Properties
  Accessible surface: 393.929  Positive charged surface: 203.347  Negative charged surface: 190.582  Volume: 209.125
  Hydrophobic surface: 262.066  Hydrophilic surface: 131.863
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.