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IBS-ZINC05274304

 MMsINC code: MMs01936680
Type: Neutral
Formula: C22H23N5OS
SMILES:   s1cccc1C1CC(=O)c2c(nc(nc2C)N2CCN(CC2)c2ncccc2)C1
InChI:   InChI=1/C22H23N5OS/c1-15-21-17(13-16(14-18(21)28)19-5-4-12-29-19)25-22(24-15)27-10-8-26(9-11-27)20-6-2-3-7-23-20/h2-7,12,16H,8-11,13-14H2,1H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.526 g/mol  logS: -4.08821  SlogP: 3.48079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0357988  Sterimol/B1: 1.96955  Sterimol/B2: 3.0631  Sterimol/B3: 4.05962
  Sterimol/B4: 9.20639  Sterimol/L: 20.0919 
 
 Surface and Volume Properties
  Accessible surface: 672.129  Positive charged surface: 460.266  Negative charged surface: 211.863  Volume: 381.75
  Hydrophobic surface: 596.921  Hydrophilic surface: 75.208
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1
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Ions/Tautomers related molecules: no related molecules available.