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ASINEX-ZINC04161515

 MMsINC code: MMs00312740
Type: Neutral
Formula: C18H26N4O2S2
SMILES:   s1cccc1-c1nnc(SCC(=O)NC2CCCCC2)n1CCCOC
InChI:   InChI=1/C18H26N4O2S2/c1-24-11-6-10-22-17(15-9-5-12-25-15)20-21-18(22)26-13-16(23)19-14-7-3-2-4-8-14/h5,9,12,14H,2-4,6-8,10-11,13H2,1H3,(H,19,23)

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Potential Energy
Epot(MMFF94)=44.5274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.564 g/mol  logS: -5.79686  SlogP: 3.8505  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0223355  Sterimol/B1: 2.13774  Sterimol/B2: 2.99878  Sterimol/B3: 3.4181
  Sterimol/B4: 10.5662  Sterimol/L: 20.1121 
 
 Surface and Volume Properties
  Accessible surface: 689.197  Positive charged surface: 478.135  Negative charged surface: 211.062  Volume: 373.5
  Hydrophobic surface: 571.673  Hydrophilic surface: 117.524
 
 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.