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NCID-ZINC01685270

 MMsINC code: MMs02318478
Type: Neutral
Formula: C13H12N4S2
SMILES:   S(C)c1cnc(SC)nc1Nc1ccc(cc1)C#N
InChI:   InChI=1/C13H12N4S2/c1-18-11-8-15-13(19-2)17-12(11)16-10-5-3-9(7-14)4-6-10/h3-6,8H,1-2H3,(H,15,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.9979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.399 g/mol  logS: -5.21479  SlogP: 3.53568  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0325795  Sterimol/B1: 2.53302  Sterimol/B2: 2.58341  Sterimol/B3: 2.94663
  Sterimol/B4: 9.39605  Sterimol/L: 14.5984 
 
 Surface and Volume Properties
  Accessible surface: 521.489  Positive charged surface: 279.028  Negative charged surface: 242.461  Volume: 264.375
  Hydrophobic surface: 328.949  Hydrophilic surface: 192.54
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.