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PUBCHEM-ZINC00003871

 MMsINC code: MMs02625705
Type: Neutral
Formula: C21H24N2S
SMILES:   S(CC(N(C)C)(C)C)c1nc2c(cc1-c1ccccc1)cccc2
InChI:   InChI=1/C21H24N2S/c1-21(2,23(3)4)15-24-20-18(16-10-6-5-7-11-16)14-17-12-8-9-13-19(17)22-20/h5-14H,15H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.503 g/mol  logS: -6.28477  SlogP: 5.3341  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103132  Sterimol/B1: 3.32115  Sterimol/B2: 4.69572  Sterimol/B3: 5.03878
  Sterimol/B4: 9.34727  Sterimol/L: 14.3401 
 
 Surface and Volume Properties
  Accessible surface: 604.457  Positive charged surface: 394.948  Negative charged surface: 201.46  Volume: 348.625
  Hydrophobic surface: 550.216  Hydrophilic surface: 54.241
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02625706
PUBCHEM-ZINC00003871