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ENAMINE-ZINC03069126

 MMsINC code: MMs01289526
Type: Neutral
Formula: C14H11N3OS
SMILES:   s1c2CCCc2c2c1nc(nc2O)-c1cccnc1
InChI:   InChI=1/C14H11N3OS/c18-13-11-9-4-1-5-10(9)19-14(11)17-12(16-13)8-3-2-6-15-7-8/h2-3,6-7H,1,4-5H2,(H,16,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.5729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.328 g/mol  logS: -4.50309  SlogP: 2.94754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0131964  Sterimol/B1: 2.6711  Sterimol/B2: 2.87029  Sterimol/B3: 3.51007
  Sterimol/B4: 5.34908  Sterimol/L: 15.6648 
 
 Surface and Volume Properties
  Accessible surface: 469.606  Positive charged surface: 310.439  Negative charged surface: 147.809  Volume: 242.375
  Hydrophobic surface: 368.579  Hydrophilic surface: 101.027
 
 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.