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PUBCHEM-ZINC05138953

 MMsINC code: MMs03210956
Type: Neutral
Formula: C22H28N2S
SMILES:   S1c2c(N(c3c1cccc3)CC1N(CCCC1)CCCC)cccc2
InChI:   InChI=1/C22H28N2S/c1-2-3-15-23-16-9-8-10-18(23)17-24-19-11-4-6-13-21(19)25-22-14-7-5-12-20(22)24/h4-7,11-14,18H,2-3,8-10,15-17H2,1H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.546 g/mol  logS: -5.43644  SlogP: 5.9439  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.217091  Sterimol/B1: 2.99513  Sterimol/B2: 5.29762  Sterimol/B3: 6.14878
  Sterimol/B4: 6.32796  Sterimol/L: 15.3934 
 
 Surface and Volume Properties
  Accessible surface: 618.716  Positive charged surface: 411.269  Negative charged surface: 207.447  Volume: 365.375
  Hydrophobic surface: 554.972  Hydrophilic surface: 63.744
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03210957
PUBCHEM-ZINC05138953