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PUBCHEM-ZINC04200853

 MMsINC code: MMs03098588
Type: Neutral
Formula: C22H33N5O4S2
SMILES:   s1cccc1CC(NC(=O)C1N(CC(NC(=O)NC2CCCCC2)C1)C(=O)CSC)C(=O)N
InChI:   InChI=1/C22H33N5O4S2/c1-32-13-19(28)27-12-15(25-22(31)24-14-6-3-2-4-7-14)10-18(27)21(30)26-17(20(23)29)11-16-8-5-9-33-16/h5,8-9,14-15,17-18H,2-4,6-7,10-13H2,1H3,(H2,23,29)(H,26,30)(H2,24,25,31)/t15-,17-,18-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.7464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 495.669 g/mol  logS: -4.57171  SlogP: 1.22507  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0645132  Sterimol/B1: 2.40151  Sterimol/B2: 3.55497  Sterimol/B3: 5.94642
  Sterimol/B4: 11.8256  Sterimol/L: 20.8343 
 
 Surface and Volume Properties
  Accessible surface: 816.353  Positive charged surface: 537.621  Negative charged surface: 278.732  Volume: 460.5
  Hydrophobic surface: 588.385  Hydrophilic surface: 227.968
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.