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ASINEX-ZINC03156491

 MMsINC code: MMs00287211
Type: Neutral
Formula: C10H11NO4S3
SMILES:   s1c2c(nc1SCC(O)CS(O)(=O)=O)cccc2
InChI:   InChI=1/C10H11NO4S3/c12-7(6-18(13,14)15)5-16-10-11-8-3-1-2-4-9(8)17-10/h1-4,7,12H,5-6H2,(H,13,14,15)/t7-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.8284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.399 g/mol  logS: -3.51114  SlogP: 1.0714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0223507  Sterimol/B1: 3.1951  Sterimol/B2: 3.30078  Sterimol/B3: 3.57408
  Sterimol/B4: 4.33448  Sterimol/L: 16.9475 
 
 Surface and Volume Properties
  Accessible surface: 497.192  Positive charged surface: 229.113  Negative charged surface: 268.079  Volume: 239
  Hydrophobic surface: 269.508  Hydrophilic surface: 227.684
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs00287212
ASINEX-ZINC03156491