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CHEMSTAR-ZINC03097908

 MMsINC code: MMs01083114
Type: Neutral
Formula: C9H9NO3S3
SMILES:   s1c2c(nc1SCCS(O)(=O)=O)cccc2
InChI:   InChI=1/C9H9NO3S3/c11-16(12,13)6-5-14-9-10-7-3-1-2-4-8(7)15-9/h1-4H,5-6H2,(H,11,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.1368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.373 g/mol  logS: -3.71368  SlogP: 1.7105  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0155767  Sterimol/B1: 3.04533  Sterimol/B2: 3.04881  Sterimol/B3: 3.66647
  Sterimol/B4: 4.32453  Sterimol/L: 15.7619 
 
 Surface and Volume Properties
  Accessible surface: 459.656  Positive charged surface: 199.586  Negative charged surface: 260.07  Volume: 216.5
  Hydrophobic surface: 262.042  Hydrophilic surface: 197.614
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs01083115
CHEMSTAR-ZINC03097908