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MDPI-ZINC04292968

 MMsINC code: MMs02187007
Type: Ionized
Formula: C10H14OS
SMILES:   S(=O)(C(C)(C)C)c1ccccc1
InChI:   InChI=1/C10H14OS/c1-10(2,3)12(11)9-7-5-4-6-8-9/h4-8H,1-3H3/t12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.287 g/mol  logS: -2.65668  SlogP: 2.5927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144704  Sterimol/B1: 2.23094  Sterimol/B2: 2.86353  Sterimol/B3: 4.2189
  Sterimol/B4: 5.19355  Sterimol/L: 11.4465 
 
 Surface and Volume Properties
  Accessible surface: 378.114  Positive charged surface: 236.44  Negative charged surface: 141.674  Volume: 189.375
  Hydrophobic surface: 291.889  Hydrophilic surface: 86.225
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs02187006
MDPI-ZINC04292968