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ASINEX-ZINC04848315

 MMsINC code: MMs00378701
Type: Neutral
Formula: C21H26N4O3S
SMILES:   s1ccnc1NC(=O)CCC(=O)N(CC(=O)NC1CCCC1)c1ccc(cc1)C
InChI:   InChI=1/C21H26N4O3S/c1-15-6-8-17(9-7-15)25(14-19(27)23-16-4-2-3-5-16)20(28)11-10-18(26)24-21-22-12-13-29-21/h6-9,12-13,16H,2-5,10-11,14H2,1H3,(H,23,27)(H,22,24,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.6209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.53 g/mol  logS: -4.31503  SlogP: 3.26222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0604555  Sterimol/B1: 2.17051  Sterimol/B2: 3.36624  Sterimol/B3: 4.62682
  Sterimol/B4: 10.2233  Sterimol/L: 20.5144 
 
 Surface and Volume Properties
  Accessible surface: 720.872  Positive charged surface: 490.358  Negative charged surface: 230.514  Volume: 391.875
  Hydrophobic surface: 589.42  Hydrophilic surface: 131.452
 
 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.