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NCID-ZINC01604469

 MMsINC code: MMs02256946
Type: Neutral
Formula: C18H20N2OS
SMILES:   S1c2c(Nc3c1cccc3)cc(cc2)C(=O)CN(CC)CC
InChI:   InChI=1/C18H20N2OS/c1-3-20(4-2)12-16(21)13-9-10-18-15(11-13)19-14-7-5-6-8-17(14)22-18/h5-11,19H,3-4,12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.7311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.437 g/mol  logS: -4.46647  SlogP: 4.4193  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0470729  Sterimol/B1: 2.13238  Sterimol/B2: 2.8171  Sterimol/B3: 4.65261
  Sterimol/B4: 6.45706  Sterimol/L: 17.5019 
 
 Surface and Volume Properties
  Accessible surface: 571.339  Positive charged surface: 352.214  Negative charged surface: 219.124  Volume: 309.5
  Hydrophobic surface: 447.498  Hydrophilic surface: 123.841
 
 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


MMs02256947
NCID-ZINC01604469