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ASINEX-ZINC04848403

 MMsINC code: MMs00378787
Type: Neutral
Formula: C20H32N4O3S
SMILES:   s1ccnc1NC(=O)CCC(=O)N(CC(=O)NCCC(C)C)C1CCCCC1
InChI:   InChI=1/C20H32N4O3S/c1-15(2)10-11-21-18(26)14-24(16-6-4-3-5-7-16)19(27)9-8-17(25)23-20-22-12-13-28-20/h12-13,15-16H,3-11,14H2,1-2H3,(H,21,26)(H,22,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.567 g/mol  logS: -4.09189  SlogP: 3.1854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0582119  Sterimol/B1: 2.53372  Sterimol/B2: 3.81361  Sterimol/B3: 4.02091
  Sterimol/B4: 9.11852  Sterimol/L: 21.5095 
 
 Surface and Volume Properties
  Accessible surface: 727.882  Positive charged surface: 524.306  Negative charged surface: 203.576  Volume: 400.5
  Hydrophobic surface: 554.524  Hydrophilic surface: 173.358
 
 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.