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ASINEX-ZINC00126456

 MMsINC code: MMs00079265
Type: Neutral
Formula: C14H17N3OS
SMILES:   s1c2CCCCc2c2c1ncnc2N1CCOCC1
InChI:   InChI=1/C14H17N3OS/c1-2-4-11-10(3-1)12-13(15-9-16-14(12)19-11)17-5-7-18-8-6-17/h9H,1-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.9044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.376 g/mol  logS: -4.17163  SlogP: 2.40664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145749  Sterimol/B1: 2.33444  Sterimol/B2: 3.55587  Sterimol/B3: 3.60887
  Sterimol/B4: 7.9105  Sterimol/L: 11.6073 
 
 Surface and Volume Properties
  Accessible surface: 464.601  Positive charged surface: 355.981  Negative charged surface: 105.324  Volume: 258.25
  Hydrophobic surface: 377.103  Hydrophilic surface: 87.498
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.