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PUBCHEM-ZINC06469950

 MMsINC code: MMs03751446
Type: Neutral
Formula: C21H22N4O3S
SMILES:   S(=O)(=O)(N1CCCC1)c1cc(ccc1)C(=O)N\N=C\c1c2c([nH]c1C)cccc2
InChI:   InChI=1/C21H22N4O3S/c1-15-19(18-9-2-3-10-20(18)23-15)14-22-24-21(26)16-7-6-8-17(13-16)29(27,28)25-11-4-5-12-25/h2-3,6-10,13-14,23H,4-5,11-12H2,1H3,(H,24,26)/b22-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.2539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.498 g/mol  logS: -4.60738  SlogP: 3.02472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0410931  Sterimol/B1: 2.23753  Sterimol/B2: 3.44476  Sterimol/B3: 4.89726
  Sterimol/B4: 7.93481  Sterimol/L: 20.5515 
 
 Surface and Volume Properties
  Accessible surface: 688.392  Positive charged surface: 410.583  Negative charged surface: 271.993  Volume: 379.875
  Hydrophobic surface: 532.257  Hydrophilic surface: 156.135
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.