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ASINEX-ZINC01357699

 MMsINC code: MMs00244905
Type: Neutral
Formula: C18H26N6O3S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)NCCC(C)C)c1ccc(-n2nnnc2)cc1
InChI:   InChI=1/C18H26N6O3S/c1-14(2)7-10-19-18(25)15-8-11-23(12-9-15)28(26,27)17-5-3-16(4-6-17)24-13-20-21-22-24/h3-6,13-15H,7-12H2,1-2H3,(H,19,25)

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Potential Energy
Epot(MMFF94)=47.12 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.511 g/mol  logS: -3.00774  SlogP: 1.2253  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0917449  Sterimol/B1: 2.75322  Sterimol/B2: 5.2117  Sterimol/B3: 5.98498
  Sterimol/B4: 6.47393  Sterimol/L: 16.7901 
 
 Surface and Volume Properties
  Accessible surface: 664.439  Positive charged surface: 398.418  Negative charged surface: 231.839  Volume: 374.75
  Hydrophobic surface: 479.271  Hydrophilic surface: 185.168
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.