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IFLAB-ZINC04088335

 MMsINC code: MMs02015565
Type: Neutral
Formula: C16H11N3OS2
SMILES:   s1c2cc(NC(=O)c3cc4scnc4cc3)ccc2nc1C
InChI:   InChI=1/C16H11N3OS2/c1-9-18-13-5-3-11(7-15(13)22-9)19-16(20)10-2-4-12-14(6-10)21-8-17-12/h2-8H,1H3,(H,19,20)

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Potential Energy
Epot(MMFF94)=73.9143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.416 g/mol  logS: -4.71738  SlogP: 4.46672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00923147  Sterimol/B1: 2.69663  Sterimol/B2: 2.74767  Sterimol/B3: 3.32358
  Sterimol/B4: 5.46201  Sterimol/L: 18.7934 
 
 Surface and Volume Properties
  Accessible surface: 546.488  Positive charged surface: 284.148  Negative charged surface: 262.34  Volume: 285.75
  Hydrophobic surface: 432.858  Hydrophilic surface: 113.63
 
 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.