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PUBCHEM-ZINC00740887

 MMsINC code: MMs02735274
Type: Neutral
Formula: C22H23N3O2S
SMILES:   s1cc(nc1NC(=O)CN(C(=O)Cc1ccccc1)CCC)-c1ccccc1
InChI:   InChI=1/C22H23N3O2S/c1-2-13-25(21(27)14-17-9-5-3-6-10-17)15-20(26)24-22-23-19(16-28-22)18-11-7-4-8-12-18/h3-12,16H,2,13-15H2,1H3,(H,23,24,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.1975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.511 g/mol  logS: -5.87845  SlogP: 4.22987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0540939  Sterimol/B1: 2.17634  Sterimol/B2: 3.09308  Sterimol/B3: 4.67135
  Sterimol/B4: 10.6692  Sterimol/L: 19.8315 
 
 Surface and Volume Properties
  Accessible surface: 705.377  Positive charged surface: 407.573  Negative charged surface: 297.805  Volume: 385.5
  Hydrophobic surface: 599.344  Hydrophilic surface: 106.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.