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NANOSIN-ZINC03107769

 MMsINC code: MMs02202660
Type: Neutral
Formula: C13H11N7O2S2
SMILES:   s1c(nnc1NC(=O)c1nc(ccc1)C(=O)Nc1sc(nn1)C)C
InChI:   InChI=1/C13H11N7O2S2/c1-6-17-19-12(23-6)15-10(21)8-4-3-5-9(14-8)11(22)16-13-20-18-7(2)24-13/h3-5H,1-2H3,(H,15,19,21)(H,16,20,22)

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Potential Energy
Epot(MMFF94)=76.8696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.41 g/mol  logS: -4.23356  SlogP: 1.90604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00485022  Sterimol/B1: 2.3518  Sterimol/B2: 2.51203  Sterimol/B3: 2.51241
  Sterimol/B4: 10.186  Sterimol/L: 17.7948 
 
 Surface and Volume Properties
  Accessible surface: 592.29  Positive charged surface: 283.367  Negative charged surface: 308.923  Volume: 298.5
  Hydrophobic surface: 388.193  Hydrophilic surface: 204.097
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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.