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NCID-ZINC01679163

 MMsINC code: MMs02313776
Type: Neutral
Formula: C10H13S-
SMILES:   [S-]c1ccccc1C(CC)C
InChI:   InChI=1/C10H14S/c1-3-8(2)9-6-4-5-7-10(9)11/h4-8,11H,3H2,1-2H3/p-1/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.5847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.28 g/mol  logS: -4.24279  SlogP: 3.1059  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176333  Sterimol/B1: 2.47151  Sterimol/B2: 4.03954  Sterimol/B3: 4.63425
  Sterimol/B4: 4.91069  Sterimol/L: 11.0634 
 
 Surface and Volume Properties
  Accessible surface: 375.203  Positive charged surface: 203.454  Negative charged surface: 171.749  Volume: 182
  Hydrophobic surface: 274.783  Hydrophilic surface: 100.42
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 1  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


MMs02313777
NCID-ZINC01679163