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PUBCHEM-ZINC00690069

 MMsINC code: MMs02728334
Type: Neutral
Formula: C22H28N4O3S
SMILES:   s1cc(nc1NC(=O)CN(C(=O)c1ccc(cc1)C)C1CC1)CC(=O)NCC(C)C
InChI:   InChI=1/C22H28N4O3S/c1-14(2)11-23-19(27)10-17-13-30-22(24-17)25-20(28)12-26(18-8-9-18)21(29)16-6-4-15(3)5-7-16/h4-7,13-14,18H,8-12H2,1-3H3,(H,23,27)(H,24,25,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=178.797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.557 g/mol  logS: -5.01039  SlogP: 3.00949  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0550872  Sterimol/B1: 1.969  Sterimol/B2: 3.74569  Sterimol/B3: 5.67576
  Sterimol/B4: 11.0421  Sterimol/L: 19.9746 
 
 Surface and Volume Properties
  Accessible surface: 759.295  Positive charged surface: 482.427  Negative charged surface: 276.868  Volume: 413
  Hydrophobic surface: 562.683  Hydrophilic surface: 196.612
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.