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ASINEX-ZINC04848392

 MMsINC code: MMs00378776
Type: Neutral
Formula: C17H26N4O4S
SMILES:   s1ccnc1NC(=O)CCC(=O)N(CC(=O)NCCOC)C1CCCC1
InChI:   InChI=1/C17H26N4O4S/c1-25-10-8-18-15(23)12-21(13-4-2-3-5-13)16(24)7-6-14(22)20-17-19-9-11-26-17/h9,11,13H,2-8,10,12H2,1H3,(H,18,23)(H,19,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.0623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.485 g/mol  logS: -2.15989  SlogP: 1.3956  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0446014  Sterimol/B1: 3.22646  Sterimol/B2: 3.38508  Sterimol/B3: 3.74798
  Sterimol/B4: 7.44158  Sterimol/L: 21.0565 
 
 Surface and Volume Properties
  Accessible surface: 673.836  Positive charged surface: 503.632  Negative charged surface: 170.204  Volume: 356.125
  Hydrophobic surface: 533.504  Hydrophilic surface: 140.332
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.