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IBS-ZINC00495252

 MMsINC code: MMs01739678
Type: Neutral
Formula: C19H12N4S
SMILES:   S1C=2N(c3c1cccc3)C(N)=C(C#N)C(C=2C#N)c1ccccc1
InChI:   InChI=1/C19H12N4S/c20-10-13-17(12-6-2-1-3-7-12)14(11-21)19-23(18(13)22)15-8-4-5-9-16(15)24-19/h1-9,17H,22H2/t17-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.5433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.399 g/mol  logS: -5.45953  SlogP: 3.82517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109829  Sterimol/B1: 3.04166  Sterimol/B2: 5.18474  Sterimol/B3: 5.28449
  Sterimol/B4: 5.72586  Sterimol/L: 15.3321 
 
 Surface and Volume Properties
  Accessible surface: 539.117  Positive charged surface: 263.099  Negative charged surface: 276.018  Volume: 303.625
  Hydrophobic surface: 329.402  Hydrophilic surface: 209.715
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.