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ASINEX-ZINC00000214

 MMsINC code: MMs00059211
Type: Neutral
Formula: C18H20N2OS
SMILES:   S1c2c(N(c3c1cccc3)C(=O)CN(CC)CC)cccc2
InChI:   InChI=1/C18H20N2OS/c1-3-19(4-2)13-18(21)20-14-9-5-7-11-16(14)22-17-12-8-6-10-15(17)20/h5-12H,3-4,13H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=188.003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.437 g/mol  logS: -4.4612  SlogP: 4.1577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113559  Sterimol/B1: 3.17986  Sterimol/B2: 3.21804  Sterimol/B3: 4.11698
  Sterimol/B4: 9.06826  Sterimol/L: 13.1094 
 
 Surface and Volume Properties
  Accessible surface: 537.709  Positive charged surface: 327.87  Negative charged surface: 209.839  Volume: 304
  Hydrophobic surface: 443.36  Hydrophilic surface: 94.349
 
 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


MMs00059212
ASINEX-ZINC00000214