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IFLAB-ZINC04942312

 MMsINC code: MMs02069452
Type: Neutral
Formula: C16H13N3S2
SMILES:   s1c2ncnc(Sc3c4c([nH]c3)cccc4)c2cc1CC
InChI:   InChI=1/C16H13N3S2/c1-2-10-7-12-15(20-10)18-9-19-16(12)21-14-8-17-13-6-4-3-5-11(13)14/h3-9,17H,2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.2141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.433 g/mol  logS: -6.51425  SlogP: 4.88617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0910428  Sterimol/B1: 2.95549  Sterimol/B2: 4.09922  Sterimol/B3: 5.03722
  Sterimol/B4: 5.24424  Sterimol/L: 16.1326 
 
 Surface and Volume Properties
  Accessible surface: 536.856  Positive charged surface: 306.729  Negative charged surface: 221.832  Volume: 283.75
  Hydrophobic surface: 404.817  Hydrophilic surface: 132.039
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.