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IFLAB-ZINC04325840

 MMsINC code: MMs02041451
Type: Neutral
Formula: C17H13N3OS2
SMILES:   s1c2c(nc1NC(=O)c1cc3scnc3cc1)c(ccc2)CC
InChI:   InChI=1/C17H13N3OS2/c1-2-10-4-3-5-13-15(10)19-17(23-13)20-16(21)11-6-7-12-14(8-11)22-9-18-12/h3-9H,2H2,1H3,(H,19,20,21)

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Potential Energy
Epot(MMFF94)=63.3367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.443 g/mol  logS: -6.00252  SlogP: 4.72067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0117027  Sterimol/B1: 2.10783  Sterimol/B2: 2.55816  Sterimol/B3: 3.45998
  Sterimol/B4: 7.48314  Sterimol/L: 18.1437 
 
 Surface and Volume Properties
  Accessible surface: 566.522  Positive charged surface: 313.308  Negative charged surface: 253.214  Volume: 299.125
  Hydrophobic surface: 424.317  Hydrophilic surface: 142.205
 
 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.