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IFLAB-ZINC04088360

 MMsINC code: MMs02015581
Type: Neutral
Formula: C22H15N3OS2
SMILES:   s1c2cc(ccc2nc1-c1ccc(NC(=O)c2cc3scnc3cc2)cc1)C
InChI:   InChI=1/C22H15N3OS2/c1-13-2-8-18-20(10-13)28-22(25-18)14-3-6-16(7-4-14)24-21(26)15-5-9-17-19(11-15)27-12-23-17/h2-12H,1H3,(H,24,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.6649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.514 g/mol  logS: -7.88467  SlogP: 6.13372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00597745  Sterimol/B1: 2.77306  Sterimol/B2: 2.81558  Sterimol/B3: 4.25546
  Sterimol/B4: 4.43573  Sterimol/L: 23.2501 
 
 Surface and Volume Properties
  Accessible surface: 660.428  Positive charged surface: 342.332  Negative charged surface: 318.096  Volume: 360.75
  Hydrophobic surface: 541.53  Hydrophilic surface: 118.898
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.