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OTAVA-ZINC05030205

 MMsINC code: MMs02587871
Type: Neutral
Formula: C22H22N5O2S+
SMILES:   S(=O)(=O)(Nc1nc2c(nc1-[n+]1ccn(c1)CC=C)cccc2)c1cc(ccc1C)C
InChI:   InChI=1/C22H22N5O2S/c1-4-11-26-12-13-27(15-26)22-21(23-18-7-5-6-8-19(18)24-22)25-30(28,29)20-14-16(2)9-10-17(20)3/h4-10,12-15H,1,11H2,2-3H3,(H,23,25)/q+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.517 g/mol  logS: -4.29077  SlogP: 3.57804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0855038  Sterimol/B1: 3.74123  Sterimol/B2: 4.53612  Sterimol/B3: 5.47682
  Sterimol/B4: 7.76301  Sterimol/L: 17.4455 
 
 Surface and Volume Properties
  Accessible surface: 665.963  Positive charged surface: 406.64  Negative charged surface: 259.323  Volume: 389
  Hydrophobic surface: 469.357  Hydrophilic surface: 196.606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  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.