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ASINEX-ZINC05018321

 MMsINC code: MMs00437270
Type: Neutral
Formula: C16H17N5O3S2
SMILES:   s1c(nnc1SCC=1NC(=O)NC(C=1C(OC)=O)c1ccc(cc1)C)N
InChI:   InChI=1/C16H17N5O3S2/c1-8-3-5-9(6-4-8)12-11(13(22)24-2)10(18-15(23)19-12)7-25-16-21-20-14(17)26-16/h3-6,12H,7H2,1-2H3,(H2,17,20)(H2,18,19,23)/t12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.3409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.476 g/mol  logS: -6.06069  SlogP: 2.09752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137941  Sterimol/B1: 2.40044  Sterimol/B2: 2.73753  Sterimol/B3: 6.1952
  Sterimol/B4: 8.59349  Sterimol/L: 17.2916 
 
 Surface and Volume Properties
  Accessible surface: 617.132  Positive charged surface: 358.736  Negative charged surface: 258.395  Volume: 336.625
  Hydrophobic surface: 343.065  Hydrophilic surface: 274.067
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.