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IFLAB-ZINC04088361

 MMsINC code: MMs02015582
Type: Neutral
Formula: C21H13N3O2S2
SMILES:   s1c2c(nc1-c1cc(NC(=O)c3cc4scnc4cc3)ccc1O)cccc2
InChI:   InChI=1/C21H13N3O2S2/c25-17-8-6-13(10-14(17)21-24-16-3-1-2-4-18(16)28-21)23-20(26)12-5-7-15-19(9-12)27-11-22-15/h1-11,25H,(H,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.486 g/mol  logS: -7.0488  SlogP: 5.5309  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0102039  Sterimol/B1: 2.81075  Sterimol/B2: 3.12127  Sterimol/B3: 3.67217
  Sterimol/B4: 7.82606  Sterimol/L: 19.7776 
 
 Surface and Volume Properties
  Accessible surface: 637.21  Positive charged surface: 336.166  Negative charged surface: 301.045  Volume: 350.125
  Hydrophobic surface: 486.803  Hydrophilic surface: 150.407
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.