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MAYBRIDGE-ZINC03051925

 MMsINC code: MMs02160034
Type: Ionized
Formula: C10H9N4O3S3-
SMILES:   s1c(nnc1SCC(=O)Nc1scc(n1)CC(=O)[O-])C
InChI:   InChI=1/C10H10N4O3S3/c1-5-13-14-10(20-5)19-4-7(15)12-9-11-6(3-18-9)2-8(16)17/h3H,2,4H2,1H3,(H,16,17)(H,11,12,15)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.5667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.405 g/mol  logS: -4.24882  SlogP: 0.32619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0237514  Sterimol/B1: 2.95047  Sterimol/B2: 3.49139  Sterimol/B3: 3.57405
  Sterimol/B4: 5.23097  Sterimol/L: 18.62 
 
 Surface and Volume Properties
  Accessible surface: 539.35  Positive charged surface: 229.054  Negative charged surface: 310.296  Volume: 258.125
  Hydrophobic surface: 293.227  Hydrophilic surface: 246.123
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 2  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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Parent related molecule:


MMs02160033
MAYBRIDGE-ZINC03051925