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PUBCHEM-ZINC05139336

 MMsINC code: MMs03211333
Type: Neutral
Formula: C19H23N3S
SMILES:   S(CCN(CC)CC)c1c2c(nc3c1cccc3)cc(N)cc2
InChI:   InChI=1/C19H23N3S/c1-3-22(4-2)11-12-23-19-15-7-5-6-8-17(15)21-18-13-14(20)9-10-16(18)19/h5-10,13H,3-4,11-12,20H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.46 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.48 g/mol  logS: -5.11469  SlogP: 4.4041  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0957304  Sterimol/B1: 3.28214  Sterimol/B2: 4.00439  Sterimol/B3: 4.97882
  Sterimol/B4: 8.85536  Sterimol/L: 13.7497 
 
 Surface and Volume Properties
  Accessible surface: 601.918  Positive charged surface: 393.697  Negative charged surface: 198.997  Volume: 329.625
  Hydrophobic surface: 448.511  Hydrophilic surface: 153.407
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03211334
PUBCHEM-ZINC05139336