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ENAMINE-ZINC01793948

 MMsINC code: MMs01244407
Type: Neutral
Formula: C12H15N3OS
SMILES:   s1c2CCCc2c2c1ncnc2NCCCO
InChI:   InChI=1/C12H15N3OS/c16-6-2-5-13-11-10-8-3-1-4-9(8)17-12(10)15-7-14-11/h7,16H,1-6H2,(H,13,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.8658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.338 g/mol  logS: -3.23321  SlogP: 1.97424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0315842  Sterimol/B1: 2.46976  Sterimol/B2: 2.69116  Sterimol/B3: 2.80303
  Sterimol/B4: 8.29184  Sterimol/L: 14.0024 
 
 Surface and Volume Properties
  Accessible surface: 471.855  Positive charged surface: 345.686  Negative charged surface: 120.355  Volume: 233
  Hydrophobic surface: 337.672  Hydrophilic surface: 134.183
 
 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.