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ASINEX-ZINC04848372

 MMsINC code: MMs00378756
Type: Neutral
Formula: C20H32N4O3S
SMILES:   s1ccnc1NC(=O)CCC(=O)N(CC(=O)NC(CC)(C)C)C1CCCCC1
InChI:   InChI=1/C20H32N4O3S/c1-4-20(2,3)23-17(26)14-24(15-8-6-5-7-9-15)18(27)11-10-16(25)22-19-21-12-13-28-19/h12-13,15H,4-11,14H2,1-3H3,(H,23,26)(H,21,22,25)

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Potential Energy
Epot(MMFF94)=75.2997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.567 g/mol  logS: -3.71587  SlogP: 3.3279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0684024  Sterimol/B1: 2.54317  Sterimol/B2: 3.40213  Sterimol/B3: 4.46186
  Sterimol/B4: 9.11631  Sterimol/L: 20.4462 
 
 Surface and Volume Properties
  Accessible surface: 702.719  Positive charged surface: 498.784  Negative charged surface: 203.935  Volume: 395.5
  Hydrophobic surface: 528.255  Hydrophilic surface: 174.464
 
 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.