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PUBCHEM-ZINC01004565

 MMsINC code: MMs02754878
Type: Neutral
Formula: C22H17N5O2S
SMILES:   s1c2cc(N\N=C(\C(=O)c3ccccc3)/C(=O)Nc3cccnc3)ccc2nc1C
InChI:   InChI=1/C22H17N5O2S/c1-14-24-18-10-9-16(12-19(18)30-14)26-27-20(21(28)15-6-3-2-4-7-15)22(29)25-17-8-5-11-23-13-17/h2-13,26H,1H3,(H,25,29)/b27-20-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.54 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.477 g/mol  logS: -5.05275  SlogP: 4.28922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0369832  Sterimol/B1: 3.19948  Sterimol/B2: 3.85241  Sterimol/B3: 5.05647
  Sterimol/B4: 10.4483  Sterimol/L: 16.6802 
 
 Surface and Volume Properties
  Accessible surface: 677.662  Positive charged surface: 360.55  Negative charged surface: 317.113  Volume: 375.125
  Hydrophobic surface: 552.774  Hydrophilic surface: 124.888
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.