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PUBCHEM-ZINC00690188

 MMsINC code: MMs02728382
Type: Neutral
Formula: C22H32N4O3S
SMILES:   s1cc(nc1NC(=O)CN(C(=O)C1CCCCC1)C1CC1)CC(=O)N1CCCCC1
InChI:   InChI=1/C22H32N4O3S/c27-19(14-26(18-9-10-18)21(29)16-7-3-1-4-8-16)24-22-23-17(15-30-22)13-20(28)25-11-5-2-6-12-25/h15-16,18H,1-14H2,(H,23,24,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.5599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.589 g/mol  logS: -4.5405  SlogP: 3.20787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.043858  Sterimol/B1: 2.45277  Sterimol/B2: 4.97224  Sterimol/B3: 5.12956
  Sterimol/B4: 6.67015  Sterimol/L: 21.929 
 
 Surface and Volume Properties
  Accessible surface: 735.994  Positive charged surface: 530.842  Negative charged surface: 205.152  Volume: 418.375
  Hydrophobic surface: 594.709  Hydrophilic surface: 141.285
 
 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.