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KEYORGANICS-ZINC01393996

 MMsINC code: MMs02101817
Type: Neutral
Formula: C12H10O4S3
SMILES:   s1cccc1C(OC1CCS(=O)(=O)c2sccc12)=O
InChI:   InChI=1/C12H10O4S3/c13-11(10-2-1-5-17-10)16-9-4-7-19(14,15)12-8(9)3-6-18-12/h1-3,5-6,9H,4,7H2/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.5836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.406 g/mol  logS: -3.79749  SlogP: 2.9806  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.081481  Sterimol/B1: 3.34968  Sterimol/B2: 3.76136  Sterimol/B3: 4.00662
  Sterimol/B4: 5.67103  Sterimol/L: 14.4141 
 
 Surface and Volume Properties
  Accessible surface: 482.8  Positive charged surface: 177.12  Negative charged surface: 305.68  Volume: 247
  Hydrophobic surface: 386.065  Hydrophilic surface: 96.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.