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CHEMBRIDGE-ZINC04843376

 MMsINC code: MMs00800809
Type: Tautomer
Formula: C14H16N2S
SMILES:   S(C)c1ccc(cc1)CNCc1cccnc1
InChI:   InChI=1/C14H16N2S/c1-17-14-6-4-12(5-7-14)9-16-11-13-3-2-8-15-10-13/h2-8,10,16H,9,11H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.6551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.362 g/mol  logS: -2.65654  SlogP: 3.6261  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0839327  Sterimol/B1: 2.76568  Sterimol/B2: 3.10354  Sterimol/B3: 4.06602
  Sterimol/B4: 5.57545  Sterimol/L: 15.9464 
 
 Surface and Volume Properties
  Accessible surface: 499.527  Positive charged surface: 317.982  Negative charged surface: 181.544  Volume: 251.5
  Hydrophobic surface: 415.438  Hydrophilic surface: 84.089
 
 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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Parent related molecule:


MMs00800808
CHEMBRIDGE-ZINC04843376