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ASINEX-ZINC02048803

 MMsINC code: MMs00261096
Type: Neutral
Formula: C11H12N4O2S2
SMILES:   s1ccnc1NC(=O)CCCC(=O)Nc1sccn1
InChI:   InChI=1/C11H12N4O2S2/c16-8(14-10-12-4-6-18-10)2-1-3-9(17)15-11-13-5-7-19-11/h4-7H,1-3H2,(H,12,14,16)(H,13,15,17)

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Potential Energy
Epot(MMFF94)=31.9439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.375 g/mol  logS: -2.49175  SlogP: 2.3471  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00720835  Sterimol/B1: 2.37418  Sterimol/B2: 2.37651  Sterimol/B3: 2.55824
  Sterimol/B4: 5.04359  Sterimol/L: 19.1465 
 
 Surface and Volume Properties
  Accessible surface: 521.934  Positive charged surface: 320.314  Negative charged surface: 201.621  Volume: 251.875
  Hydrophobic surface: 380.989  Hydrophilic surface: 140.945
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.