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PUBCHEM-ZINC05138163

 MMsINC code: MMs03210154
Type: Neutral
Formula: C21H28N2OS
SMILES:   S1(=O)c2c(N(c3c1cccc3)CCCN(C)C)cc(cc2)C(C)(C)C
InChI:   InChI=1/C21H28N2OS/c1-21(2,3)16-11-12-20-18(15-16)23(14-8-13-22(4)5)17-9-6-7-10-19(17)25(20)24/h6-7,9-12,15H,8,13-14H2,1-5H3/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.37 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.534 g/mol  logS: -5.72392  SlogP: 4.554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0986698  Sterimol/B1: 3.39891  Sterimol/B2: 3.81479  Sterimol/B3: 4.62975
  Sterimol/B4: 8.94841  Sterimol/L: 14.6346 
 
 Surface and Volume Properties
  Accessible surface: 598.597  Positive charged surface: 419.157  Negative charged surface: 179.44  Volume: 361.5
  Hydrophobic surface: 489.167  Hydrophilic surface: 109.43
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03210155
PUBCHEM-ZINC05138163