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IFLAB-ZINC05299163

 MMsINC code: MMs02089543
Type: Neutral
Formula: C16H11N3OS3
SMILES:   s1c2cc(SC)ccc2nc1NC(=O)c1cc2scnc2cc1
InChI:   InChI=1/C16H11N3OS3/c1-21-10-3-5-12-14(7-10)23-16(18-12)19-15(20)9-2-4-11-13(6-9)22-8-17-11/h2-8H,1H3,(H,18,19,20)

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Potential Energy
Epot(MMFF94)=64.328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.482 g/mol  logS: -6.34823  SlogP: 4.8802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00181321  Sterimol/B1: 2.37411  Sterimol/B2: 2.37628  Sterimol/B3: 3.73746
  Sterimol/B4: 5.32833  Sterimol/L: 20.5556 
 
 Surface and Volume Properties
  Accessible surface: 571.379  Positive charged surface: 274.927  Negative charged surface: 296.451  Volume: 304.125
  Hydrophobic surface: 405.553  Hydrophilic surface: 165.826
 
 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.