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IBS-ZINC02428483

 MMsINC code: MMs01860977
Type: Neutral
Formula: C17H14N4OS2
SMILES:   s1c(ccc1C(=O)Nc1sccn1)-c1nc2c(n1CC)cccc2
InChI:   InChI=1/C17H14N4OS2/c1-2-21-12-6-4-3-5-11(12)19-15(21)13-7-8-14(24-13)16(22)20-17-18-9-10-23-17/h3-10H,2H2,1H3,(H,18,20,22)

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Potential Energy
Epot(MMFF94)=57.3493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.458 g/mol  logS: -5.92829  SlogP: 4.7599  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.020186  Sterimol/B1: 2.06227  Sterimol/B2: 2.41569  Sterimol/B3: 3.97127
  Sterimol/B4: 7.00317  Sterimol/L: 19.2964 
 
 Surface and Volume Properties
  Accessible surface: 581.311  Positive charged surface: 320.118  Negative charged surface: 261.193  Volume: 313.125
  Hydrophobic surface: 466.121  Hydrophilic surface: 115.19
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.