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ASINEX-ZINC04875565

 MMsINC code: MMs00392308
Type: Neutral
Formula: C20H32N4O3S
SMILES:   s1cc(nc1NC(=O)CCC(=O)N(CCC(C)C)CC(=O)NC1CCCC1)C
InChI:   InChI=1/C20H32N4O3S/c1-14(2)10-11-24(12-18(26)22-16-6-4-5-7-16)19(27)9-8-17(25)23-20-21-15(3)13-28-20/h13-14,16H,4-12H2,1-3H3,(H,22,26)(H,21,23,25)

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Potential Energy
Epot(MMFF94)=54.8529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.567 g/mol  logS: -3.89006  SlogP: 3.10372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0422868  Sterimol/B1: 2.71641  Sterimol/B2: 3.65188  Sterimol/B3: 3.86159
  Sterimol/B4: 10.1775  Sterimol/L: 21.6033 
 
 Surface and Volume Properties
  Accessible surface: 748.684  Positive charged surface: 516.966  Negative charged surface: 231.718  Volume: 403.875
  Hydrophobic surface: 576.676  Hydrophilic surface: 172.008
 
 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.