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NCID-ZINC01737373

 MMsINC code: MMs02358345
Type: Neutral
Formula: C9H12S
SMILES:   S(C)c1ccc(cc1C)C
InChI:   InChI=1/C9H12S/c1-7-4-5-9(10-3)8(2)6-7/h4-6H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.8607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.261 g/mol  logS: -3.04067  SlogP: 3.02534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0380738  Sterimol/B1: 2.51216  Sterimol/B2: 2.5129  Sterimol/B3: 3.10883
  Sterimol/B4: 5.61812  Sterimol/L: 11.3143 
 
 Surface and Volume Properties
  Accessible surface: 353.723  Positive charged surface: 200.983  Negative charged surface: 152.74  Volume: 165.375
  Hydrophobic surface: 321.236  Hydrophilic surface: 32.487
 
 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.