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ASINEX-ZINC02011245

 MMsINC code: MMs00260504
Type: Ionized
Formula: C11H11N4O3S3-
SMILES:   s1c(nnc1SCC=1CSC2N(C(=O)C2N)C=1C(=O)[O-])C
InChI:   InChI=1/C11H12N4O3S3/c1-4-13-14-11(21-4)20-3-5-2-19-9-6(12)8(16)15(9)7(5)10(17)18/h6,9H,2-3,12H2,1H3,(H,17,18)/p-1/t6-,9+/m0/s1

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Drug Similarity  
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Potential Energy
Epot(MMFF94)=63.5813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.432 g/mol  logS: -4.10226  SlogP: -0.81498  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0447392  Sterimol/B1: 3.28731  Sterimol/B2: 4.01144  Sterimol/B3: 4.09002
  Sterimol/B4: 4.55687  Sterimol/L: 16.7327 
 
 Surface and Volume Properties
  Accessible surface: 532.006  Positive charged surface: 209.151  Negative charged surface: 289.61  Volume: 272.75
  Hydrophobic surface: 217.895  Hydrophilic surface: 314.111
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs00260503
ASINEX-ZINC02011245