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PUBCHEM-ZINC02856279

 MMsINC code: MMs02941295
Type: Neutral
Formula: C21H27N3O2S
SMILES:   S=C(NC1CCN(CC1)Cc1ccccc1)Nc1cc(OC)c(OC)cc1
InChI:   InChI=1/C21H27N3O2S/c1-25-19-9-8-18(14-20(19)26-2)23-21(27)22-17-10-12-24(13-11-17)15-16-6-4-3-5-7-16/h3-9,14,17H,10-13,15H2,1-2H3,(H2,22,23,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.03 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.532 g/mol  logS: -4.96376  SlogP: 3.9212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0801018  Sterimol/B1: 2.63081  Sterimol/B2: 2.96712  Sterimol/B3: 6.21471
  Sterimol/B4: 6.77236  Sterimol/L: 19.5298 
 
 Surface and Volume Properties
  Accessible surface: 691.427  Positive charged surface: 507.637  Negative charged surface: 183.79  Volume: 379.5
  Hydrophobic surface: 585.185  Hydrophilic surface: 106.242
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02941296
PUBCHEM-ZINC02856279