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NCID-ZINC00186861

 MMsINC code: MMs02213697
Type: Neutral
Formula: C19H12N2S
SMILES:   s1cccc1-c1[nH]c2c3c(c4c(c2n1)cccc4)cccc3
InChI:   InChI=1/C19H12N2S/c1-3-8-14-12(6-1)13-7-2-4-9-15(13)18-17(14)20-19(21-18)16-10-5-11-22-16/h1-11H,(H,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.7951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.385 g/mol  logS: -7.86855  SlogP: 5.5978  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.55621e-07  Sterimol/B1: 2.18102  Sterimol/B2: 2.18898  Sterimol/B3: 3.32553
  Sterimol/B4: 8.79944  Sterimol/L: 14.7691 
 
 Surface and Volume Properties
  Accessible surface: 520.079  Positive charged surface: 234.198  Negative charged surface: 263.739  Volume: 283.875
  Hydrophobic surface: 495.136  Hydrophilic surface: 24.943
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.