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ASINEX-ZINC01381626

 MMsINC code: MMs00253352
Type: Neutral
Formula: C16H20N4O2S2
SMILES:   s1c(nnc1SCC(=O)NCc1ccccc1)NC(=O)C(CC)C
InChI:   InChI=1/C16H20N4O2S2/c1-3-11(2)14(22)18-15-19-20-16(24-15)23-10-13(21)17-9-12-7-5-4-6-8-12/h4-8,11H,3,9-10H2,1-2H3,(H,17,21)(H,18,19,22)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=48.8485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.494 g/mol  logS: -6.01491  SlogP: 3.1976  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0234499  Sterimol/B1: 2.69604  Sterimol/B2: 3.28209  Sterimol/B3: 4.07461
  Sterimol/B4: 6.97682  Sterimol/L: 20.8228 
 
 Surface and Volume Properties
  Accessible surface: 659.051  Positive charged surface: 371.466  Negative charged surface: 287.586  Volume: 335.75
  Hydrophobic surface: 440.045  Hydrophilic surface: 219.006
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.