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NCID-ZINC01679162

 MMsINC code: MMs02313775
Type: Tautomer
Formula: C9H12S
SMILES:   Sc1ccccc1C(C)C
InChI:   InChI=1/C9H12S/c1-7(2)8-5-3-4-6-9(8)10/h3-7,10H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.3854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.261 g/mol  logS: -3.59377  SlogP: 3.0987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211981  Sterimol/B1: 2.43697  Sterimol/B2: 3.58838  Sterimol/B3: 4.75176
  Sterimol/B4: 5.34355  Sterimol/L: 9.93536 
 
 Surface and Volume Properties
  Accessible surface: 348.027  Positive charged surface: 198.466  Negative charged surface: 149.56  Volume: 163.375
  Hydrophobic surface: 265.081  Hydrophilic surface: 82.946
 
 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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Parent related molecule:


MMs02313774
NCID-ZINC01679162