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CHEMBLOCK-ZINC02319192

 MMsINC code: MMs00531147
Type: Ionized
Formula: C11H12N3O4S3-
SMILES:   s1nc2c(n1)cccc2S(=O)(=O)NC(CCSC)C(=O)[O-]
InChI:   InChI=1/C11H13N3O4S3/c1-19-6-5-8(11(15)16)14-21(17,18)9-4-2-3-7-10(9)13-20-12-7/h2-4,8,14H,5-6H2,1H3,(H,15,16)/p-1/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.7213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.432 g/mol  logS: -3.18255  SlogP: -0.1588  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104334  Sterimol/B1: 3.48075  Sterimol/B2: 4.26532  Sterimol/B3: 4.70593
  Sterimol/B4: 5.26622  Sterimol/L: 15.7144 
 
 Surface and Volume Properties
  Accessible surface: 514.854  Positive charged surface: 259.651  Negative charged surface: 255.203  Volume: 274.5
  Hydrophobic surface: 248.956  Hydrophilic surface: 265.898
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 2  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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MMs00531146
CHEMBLOCK-ZINC02319192