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ASINEX-ZINC04848409

 MMsINC code: MMs00378793
Type: Neutral
Formula: C20H30N4O4S
SMILES:   s1ccnc1NC(=O)CCC(=O)N(CC(=O)NCC1OCCC1)C1CCCCC1
InChI:   InChI=1/C20H30N4O4S/c25-17(23-20-21-10-12-29-20)8-9-19(27)24(15-5-2-1-3-6-15)14-18(26)22-13-16-7-4-11-28-16/h10,12,15-16H,1-9,11,13-14H2,(H,22,26)(H,21,23,25)/t16-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.7729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.55 g/mol  logS: -3.22749  SlogP: 2.3183  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0790264  Sterimol/B1: 3.26161  Sterimol/B2: 3.48671  Sterimol/B3: 4.16881
  Sterimol/B4: 13.2189  Sterimol/L: 15.8949 
 
 Surface and Volume Properties
  Accessible surface: 737.65  Positive charged surface: 546.209  Negative charged surface: 191.441  Volume: 398
  Hydrophobic surface: 612.022  Hydrophilic surface: 125.628
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.