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ENAMINE-ZINC05822433

 MMsINC code: MMs01640693
Type: Neutral
Formula: C15H15N5OS2
SMILES:   S(CC#N)c1ccccc1NC(=O)CSc1nncn1CC=C
InChI:   InChI=1/C15H15N5OS2/c1-2-8-20-11-17-19-15(20)23-10-14(21)18-12-5-3-4-6-13(12)22-9-7-16/h2-6,11H,1,8-10H2,(H,18,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.4564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.451 g/mol  logS: -5.39196  SlogP: 3.07698  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0498317  Sterimol/B1: 2.56438  Sterimol/B2: 4.69978  Sterimol/B3: 5.26068
  Sterimol/B4: 7.13781  Sterimol/L: 17.2182 
 
 Surface and Volume Properties
  Accessible surface: 606.288  Positive charged surface: 339.138  Negative charged surface: 267.151  Volume: 315.25
  Hydrophobic surface: 322.336  Hydrophilic surface: 283.952
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.