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ENAMINE-ZINC03537486

 MMsINC code: MMs01496902
Type: Neutral
Formula: C20H16ClN5OS
SMILES:   Clc1ccccc1CNC(=O)CSc1ncnc2n(ncc12)-c1ccccc1
InChI:   InChI=1/C20H16ClN5OS/c21-17-9-5-4-6-14(17)10-22-18(27)12-28-20-16-11-25-26(19(16)23-13-24-20)15-7-2-1-3-8-15/h1-9,11,13H,10,12H2,(H,22,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.4284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.901 g/mol  logS: -7.06025  SlogP: 4.1438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0231194  Sterimol/B1: 3.24647  Sterimol/B2: 3.66242  Sterimol/B3: 4.5908
  Sterimol/B4: 5.58886  Sterimol/L: 21.904 
 
 Surface and Volume Properties
  Accessible surface: 680.305  Positive charged surface: 376.391  Negative charged surface: 297.891  Volume: 366.375
  Hydrophobic surface: 539.39  Hydrophilic surface: 140.915
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.