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NCID-ZINC01628358

 MMsINC code: MMs02274198
Type: Neutral
Formula: C10H6O3S
SMILES:   S1(Oc2c3c(ccc2)cccc13)(=O)=O
InChI:   InChI=1/C10H6O3S/c11-14(12)9-6-2-4-7-3-1-5-8(13-14)10(7)9/h1-6H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.9055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.221 g/mol  logS: -3.71459  SlogP: 1.9209  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0392205  Sterimol/B1: 3.06562  Sterimol/B2: 3.06653  Sterimol/B3: 4.44013
  Sterimol/B4: 4.61546  Sterimol/L: 10.0193 
 
 Surface and Volume Properties
  Accessible surface: 351.5  Positive charged surface: 139.383  Negative charged surface: 201.297  Volume: 166.125
  Hydrophobic surface: 254.176  Hydrophilic surface: 97.324
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.