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NCID-ZINC01701101

 MMsINC code: MMs02330673
Type: Neutral
Formula: C9H6O3S
SMILES:   s1c2c(cc1C(O)=O)cc(O)cc2
InChI:   InChI=1/C9H6O3S/c10-6-1-2-7-5(3-6)4-8(13-7)9(11)12/h1-4,10H,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.8615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.21 g/mol  logS: -2.64568  SlogP: 2.3051  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00401062  Sterimol/B1: 2.14653  Sterimol/B2: 2.30711  Sterimol/B3: 3.2831
  Sterimol/B4: 4.62154  Sterimol/L: 12.2103 
 
 Surface and Volume Properties
  Accessible surface: 362.413  Positive charged surface: 172.905  Negative charged surface: 183.973  Volume: 163.625
  Hydrophobic surface: 209.906  Hydrophilic surface: 152.507
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02330674
NCID-ZINC01701101