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ASINEX-ZINC04848343

 MMsINC code: MMs00378727
Type: Neutral
Formula: C18H28N4O3S
SMILES:   s1ccnc1NC(=O)CCC(=O)N(CC(=O)NC(C)C)C1CCCCC1
InChI:   InChI=1/C18H28N4O3S/c1-13(2)20-16(24)12-22(14-6-4-3-5-7-14)17(25)9-8-15(23)21-18-19-10-11-26-18/h10-11,13-14H,3-9,12H2,1-2H3,(H,20,24)(H,19,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.2535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.513 g/mol  logS: -3.18689  SlogP: 2.5477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0634678  Sterimol/B1: 1.969  Sterimol/B2: 3.25543  Sterimol/B3: 4.33938
  Sterimol/B4: 10.0628  Sterimol/L: 19.3293 
 
 Surface and Volume Properties
  Accessible surface: 675.385  Positive charged surface: 478.845  Negative charged surface: 196.54  Volume: 362.75
  Hydrophobic surface: 502.343  Hydrophilic surface: 173.042
 
 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.