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NANOSIN-ZINC02024506

 MMsINC code: MMs02201431
Type: Neutral
Formula: C13H9N5O2S2
SMILES:   s1ccnc1NC(=O)c1ccc(nc1)C(=O)Nc1sccn1
InChI:   InChI=1/C13H9N5O2S2/c19-10(17-12-14-3-5-21-12)8-1-2-9(16-7-8)11(20)18-13-15-4-6-22-13/h1-7H,(H,14,17,19)(H,15,18,20)

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Potential Energy
Epot(MMFF94)=69.4746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.38 g/mol  logS: -3.16238  SlogP: 2.4992  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.85431e-07  Sterimol/B1: 2.19013  Sterimol/B2: 2.19341  Sterimol/B3: 2.42089
  Sterimol/B4: 5.73297  Sterimol/L: 19.6602 
 
 Surface and Volume Properties
  Accessible surface: 524.365  Positive charged surface: 301.865  Negative charged surface: 222.5  Volume: 271.5
  Hydrophobic surface: 371.637  Hydrophilic surface: 152.728
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.