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ASINEX-ZINC02696166

 MMsINC code: MMs00276437
Type: Neutral
Formula: C15H16N4O4S
SMILES:   S(CC(=O)Nc1ccc(cc1)C(OCC)=O)c1nc(N)cc(O)n1
InChI:   InChI=1/C15H16N4O4S/c1-2-23-14(22)9-3-5-10(6-4-9)17-13(21)8-24-15-18-11(16)7-12(20)19-15/h3-7H,2,8H2,1H3,(H,17,21)(H3,16,18,19,20)

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Potential Energy
Epot(MMFF94)=37.6964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.383 g/mol  logS: -4.5977  SlogP: 1.6719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0113685  Sterimol/B1: 2.52085  Sterimol/B2: 3.36051  Sterimol/B3: 3.74397
  Sterimol/B4: 4.49453  Sterimol/L: 21.8448 
 
 Surface and Volume Properties
  Accessible surface: 630.756  Positive charged surface: 395.344  Negative charged surface: 235.413  Volume: 305.625
  Hydrophobic surface: 316.862  Hydrophilic surface: 313.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: no related molecules available.