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ENAMINE-ZINC03327240

 MMsINC code: MMs01374165
Type: Ionized
Formula: C10H13O2S-
SMILES:   S(=O)([O-])c1c(C)c(cc(C)c1C)C
InChI:   InChI=1/C10H14O2S/c1-6-5-7(2)9(4)10(8(6)3)13(11)12/h5H,1-4H3,(H,11,12)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.8303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.278 g/mol  logS: -2.92473  SlogP: 2.15828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0728626  Sterimol/B1: 2.52065  Sterimol/B2: 3.03561  Sterimol/B3: 3.12804
  Sterimol/B4: 7.19903  Sterimol/L: 9.73103 
 
 Surface and Volume Properties
  Accessible surface: 382.665  Positive charged surface: 216.212  Negative charged surface: 166.453  Volume: 191.75
  Hydrophobic surface: 321.32  Hydrophilic surface: 61.345
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  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:


MMs01374164
ENAMINE-ZINC03327240