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MAYBRIDGE-ZINC03051925

 MMsINC code: MMs02160033
Type: Neutral
Formula: C10H10N4O3S3
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)

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Potential Energy
Epot(MMFF94)=43.3145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.413 g/mol  logS: -3.98837  SlogP: 1.66089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0117549  Sterimol/B1: 2.81655  Sterimol/B2: 3.02266  Sterimol/B3: 3.50627
  Sterimol/B4: 5.03715  Sterimol/L: 18.8393 
 
 Surface and Volume Properties
  Accessible surface: 542.942  Positive charged surface: 272.841  Negative charged surface: 270.101  Volume: 258.5
  Hydrophobic surface: 295.908  Hydrophilic surface: 247.034
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs02160034
MAYBRIDGE-ZINC03051925