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APOLLO-ZINC02389855

 MMsINC code: MMs00052202
Type: Neutral
Formula: C9H12S
SMILES:   S(C(C)C)c1ccccc1
InChI:   InChI=1/C9H12S/c1-8(2)10-9-6-4-3-5-7-9/h3-8H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.261 g/mol  logS: -3.0607  SlogP: 3.1871  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0809788  Sterimol/B1: 2.33118  Sterimol/B2: 3.41647  Sterimol/B3: 3.82586
  Sterimol/B4: 4.36368  Sterimol/L: 11.237 
 
 Surface and Volume Properties
  Accessible surface: 352.424  Positive charged surface: 203.164  Negative charged surface: 149.26  Volume: 164.375
  Hydrophobic surface: 282.788  Hydrophilic surface: 69.636
 
 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.