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ASINEX-ZINC00314791

 MMsINC code: MMs00116857
Type: Neutral
Formula: C14H12N4OS2
SMILES:   s1c2nc3CCCc3cc2c(N)c1C(=O)Nc1sccn1
InChI:   InChI=1/C14H12N4OS2/c15-10-8-6-7-2-1-3-9(7)17-13(8)21-11(10)12(19)18-14-16-4-5-20-14/h4-6H,1-3,15H2,(H,16,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.5601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.409 g/mol  logS: -4.28042  SlogP: 3.07594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00813686  Sterimol/B1: 2.64483  Sterimol/B2: 2.8553  Sterimol/B3: 3.70973
  Sterimol/B4: 4.60607  Sterimol/L: 18.0627 
 
 Surface and Volume Properties
  Accessible surface: 523.619  Positive charged surface: 301.347  Negative charged surface: 217.235  Volume: 271
  Hydrophobic surface: 396.513  Hydrophilic surface: 127.106
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.