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PUBCHEM-ZINC00690092

 MMsINC code: MMs02728346
Type: Neutral
Formula: C22H28N4O3S
SMILES:   s1cc(nc1NC(=O)CN(C(=O)c1ccc(cc1)C)C1CC1)CC(=O)N(CC)CC
InChI:   InChI=1/C22H28N4O3S/c1-4-25(5-2)20(28)12-17-14-30-22(23-17)24-19(27)13-26(18-10-11-18)21(29)16-8-6-15(3)7-9-16/h6-9,14,18H,4-5,10-13H2,1-3H3,(H,23,24,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.557 g/mol  logS: -4.82807  SlogP: 3.10569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0410965  Sterimol/B1: 2.12852  Sterimol/B2: 4.793  Sterimol/B3: 5.47309
  Sterimol/B4: 8.23156  Sterimol/L: 17.5124 
 
 Surface and Volume Properties
  Accessible surface: 737.293  Positive charged surface: 470.758  Negative charged surface: 266.535  Volume: 412.625
  Hydrophobic surface: 563.267  Hydrophilic surface: 174.026
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.