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SIAL-ZINC04530641

 MMsINC code: MMs03917626
Type: Neutral
Formula: C12H21PS
SMILES:   S=P(C)(C)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C12H21PS/c1-13(2,14)12-6-9-3-10(7-12)5-11(4-9)8-12/h9-11H,3-8H2,1-2H3/t9-,10+,11-,12-

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Potential Energy
Epot(MMFF94)=43.2107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.34 g/mol  logS: -3.18202  SlogP: 3.6943  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.331207  Sterimol/B1: 2.37479  Sterimol/B2: 3.88638  Sterimol/B3: 4.92877
  Sterimol/B4: 5.35194  Sterimol/L: 10.4163 
 
 Surface and Volume Properties
  Accessible surface: 403.644  Positive charged surface: 274.498  Negative charged surface: 129.146  Volume: 231.375
  Hydrophobic surface: 314.293  Hydrophilic surface: 89.351
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.