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PUBCHEM-ZINC05486842

 MMsINC code: MMs03283325
Type: Neutral
Formula: C17H18N2S
SMILES:   S(CCN(C)C)c1c2c(nc3c1cccc3)cccc2
InChI:   InChI=1/C17H18N2S/c1-19(2)11-12-20-17-13-7-3-5-9-15(13)18-16-10-6-4-8-14(16)17/h3-10H,11-12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.3727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.411 g/mol  logS: -4.73939  SlogP: 4.0417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0685803  Sterimol/B1: 2.3787  Sterimol/B2: 4.99799  Sterimol/B3: 5.25988
  Sterimol/B4: 6.93248  Sterimol/L: 13.6522 
 
 Surface and Volume Properties
  Accessible surface: 523.012  Positive charged surface: 352.219  Negative charged surface: 162.615  Volume: 285.125
  Hydrophobic surface: 473.098  Hydrophilic surface: 49.914
 
 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


MMs03283326
PUBCHEM-ZINC05486842