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PUBCHEM-ZINC00661857

 MMsINC code: MMs02722581
Type: Neutral
Formula: C22H25N3O2S
SMILES:   s1c2nc3CCC(Cc3cc2c(N)c1C(=O)Nc1cc(OC)ccc1C)CC
InChI:   InChI=1/C22H25N3O2S/c1-4-13-6-8-17-14(9-13)10-16-19(23)20(28-22(16)25-17)21(26)24-18-11-15(27-3)7-5-12(18)2/h5,7,10-11,13H,4,6,8-9,23H2,1-3H3,(H,24,26)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.0067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.527 g/mol  logS: -6.56556  SlogP: 4.96266  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0136997  Sterimol/B1: 2.74309  Sterimol/B2: 3.14632  Sterimol/B3: 3.33152
  Sterimol/B4: 6.97255  Sterimol/L: 20.2911 
 
 Surface and Volume Properties
  Accessible surface: 669.867  Positive charged surface: 450.22  Negative charged surface: 213.869  Volume: 377.875
  Hydrophobic surface: 547.445  Hydrophilic surface: 122.422
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.