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ASINEX-ZINC04937670

 MMsINC code: MMs00406011
Type: Neutral
Formula: C18H26N4O3S
SMILES:   S(=O)(=O)(N(CC(=O)NCCCn1ccnc1)C)c1c(cc(cc1C)C)C
InChI:   InChI=1/C18H26N4O3S/c1-14-10-15(2)18(16(3)11-14)26(24,25)21(4)12-17(23)20-6-5-8-22-9-7-19-13-22/h7,9-11,13H,5-6,8,12H2,1-4H3,(H,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.497 g/mol  logS: -2.76021  SlogP: 1.90176  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0863779  Sterimol/B1: 2.13166  Sterimol/B2: 2.89294  Sterimol/B3: 5.2449
  Sterimol/B4: 9.64643  Sterimol/L: 17.5543 
 
 Surface and Volume Properties
  Accessible surface: 633.906  Positive charged surface: 458.109  Negative charged surface: 175.797  Volume: 359.625
  Hydrophobic surface: 516.862  Hydrophilic surface: 117.044
 
 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.