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PUBCHEM-ZINC05544872

 MMsINC code: MMs03303272
Type: Neutral
Formula: C21H18N4OS
SMILES:   s1cc(nc1-c1ccccc1)CN1C(CCC1=O)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C21H18N4OS/c26-19-11-10-18(20-23-16-8-4-5-9-17(16)24-20)25(19)12-15-13-27-21(22-15)14-6-2-1-3-7-14/h1-9,13,18H,10-12H2,(H,23,24)/t18-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.7125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.468 g/mol  logS: -5.38518  SlogP: 4.912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0767409  Sterimol/B1: 3.73925  Sterimol/B2: 3.80772  Sterimol/B3: 4.075
  Sterimol/B4: 6.5024  Sterimol/L: 18.7231 
 
 Surface and Volume Properties
  Accessible surface: 629.77  Positive charged surface: 352.309  Negative charged surface: 277.461  Volume: 351
  Hydrophobic surface: 545.17  Hydrophilic surface: 84.6
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.