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PUBCHEM-ZINC03730236

 MMsINC code: MMs03060610
Type: Neutral
Formula: C22H21N3S
SMILES:   s1c2c(nc1C(N1CCNCC1)c1c3c(ccc1)cccc3)cccc2
InChI:   InChI=1/C22H21N3S/c1-2-8-17-16(6-1)7-5-9-18(17)21(25-14-12-23-13-15-25)22-24-19-10-3-4-11-20(19)26-22/h1-11,21,23H,12-15H2/t21-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.497 g/mol  logS: -5.33482  SlogP: 4.5396  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202108  Sterimol/B1: 2.47068  Sterimol/B2: 3.04133  Sterimol/B3: 5.37097
  Sterimol/B4: 10.9577  Sterimol/L: 14.1842 
 
 Surface and Volume Properties
  Accessible surface: 600.26  Positive charged surface: 376.752  Negative charged surface: 213.569  Volume: 347.5
  Hydrophobic surface: 557.769  Hydrophilic surface: 42.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03060611
PUBCHEM-ZINC03730236