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NCID-ZINC01765065

 MMsINC code: MMs02369312
Type: Neutral
Formula: C13H19PS
SMILES:   S=P1(CC(C)(C)C1(C)C)c1ccccc1
InChI:   InChI=1/C13H19PS/c1-12(2)10-14(15,13(12,3)4)11-8-6-5-7-9-11/h5-9H,10H2,1-4H3/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=98.8618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.335 g/mol  logS: -3.58797  SlogP: 3.6098  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1805  Sterimol/B1: 2.91782  Sterimol/B2: 3.80301  Sterimol/B3: 4.67275
  Sterimol/B4: 4.75923  Sterimol/L: 12.1671 
 
 Surface and Volume Properties
  Accessible surface: 434.087  Positive charged surface: 220.294  Negative charged surface: 191.601  Volume: 243
  Hydrophobic surface: 327.372  Hydrophilic surface: 106.715
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.