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ENAMINE-ZINC03491462

 MMsINC code: MMs01471538
Type: Neutral
Formula: C11H13N3OS
SMILES:   s1c2cc(N)ccc2nc1N1CCOCC1
InChI:   InChI=1/C11H13N3OS/c12-8-1-2-9-10(7-8)16-11(13-9)14-3-5-15-6-4-14/h1-2,7H,3-6,12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.0008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.311 g/mol  logS: -2.6115  SlogP: 1.7151  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0267993  Sterimol/B1: 2.71534  Sterimol/B2: 2.89187  Sterimol/B3: 3.11822
  Sterimol/B4: 4.98998  Sterimol/L: 13.8757 
 
 Surface and Volume Properties
  Accessible surface: 433.638  Positive charged surface: 310.054  Negative charged surface: 123.583  Volume: 215
  Hydrophobic surface: 325.378  Hydrophilic surface: 108.26
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.