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NCID-ZINC01873177

 MMsINC code: MMs02377048
Type: Neutral
Formula: C9H12O2S
SMILES:   s1cccc1C1(OC1(C)C)OC
InChI:   InChI=1/C9H12O2S/c1-8(2)9(10-3,11-8)7-5-4-6-12-7/h4-6H,1-3H3/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.2561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.259 g/mol  logS: -2.30961  SlogP: 2.6676  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.16443  Sterimol/B1: 2.95253  Sterimol/B2: 4.05771  Sterimol/B3: 4.14042
  Sterimol/B4: 5.05574  Sterimol/L: 10.7991 
 
 Surface and Volume Properties
  Accessible surface: 375.66  Positive charged surface: 224.247  Negative charged surface: 151.413  Volume: 177.125
  Hydrophobic surface: 352.611  Hydrophilic surface: 23.049
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  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: no related molecules available.