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ENAMINE-ZINC03248298

 MMsINC code: MMs01329160
Type: Neutral
Formula: C16H16N4OS2
SMILES:   s1c2c(CCCCC2)c(C#N)c1NC(=O)CSc1ncccn1
InChI:   InChI=1/C16H16N4OS2/c17-9-12-11-5-2-1-3-6-13(11)23-15(12)20-14(21)10-22-16-18-7-4-8-19-16/h4,7-8H,1-3,5-6,10H2,(H,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.3566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.463 g/mol  logS: -5.82728  SlogP: 3.40942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0150371  Sterimol/B1: 3.08786  Sterimol/B2: 3.08796  Sterimol/B3: 4.42475
  Sterimol/B4: 5.43237  Sterimol/L: 19.062 
 
 Surface and Volume Properties
  Accessible surface: 577.833  Positive charged surface: 380.711  Negative charged surface: 197.122  Volume: 310
  Hydrophobic surface: 410.791  Hydrophilic surface: 167.042
 
 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.