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PUBCHEM-ZINC00972837

 MMsINC code: MMs02746957
Type: Neutral
Formula: C12H10OS
SMILES:   S1C2C(Oc3c1cccc3)C=CC=C2
InChI:   InChI=1/C12H10OS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-9,11H/t9-,11+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.7532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.277 g/mol  logS: -3.76598  SlogP: 3.0343  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140469  Sterimol/B1: 3.21474  Sterimol/B2: 3.60074  Sterimol/B3: 3.87418
  Sterimol/B4: 4.47782  Sterimol/L: 11.9716 
 
 Surface and Volume Properties
  Accessible surface: 381.599  Positive charged surface: 214.717  Negative charged surface: 166.882  Volume: 192.375
  Hydrophobic surface: 316.012  Hydrophilic surface: 65.587
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.