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PUBCHEM-ZINC06126561

 MMsINC code: MMs03550352
Type: Neutral
Formula: C17H26N4O5S
SMILES:   s1ccnc1NC(=O)CCC(=O)N(CC1OCCC1)CC(=O)NCCOC
InChI:   InChI=1/C17H26N4O5S/c1-25-9-6-18-15(23)12-21(11-13-3-2-8-26-13)16(24)5-4-14(22)20-17-19-7-10-27-17/h7,10,13H,2-6,8-9,11-12H2,1H3,(H,18,23)(H,19,20,22)/t13-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.1705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.484 g/mol  logS: -1.89899  SlogP: 0.632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0386632  Sterimol/B1: 3.21575  Sterimol/B2: 3.31567  Sterimol/B3: 3.41569
  Sterimol/B4: 8.72884  Sterimol/L: 21.2232 
 
 Surface and Volume Properties
  Accessible surface: 710.293  Positive charged surface: 543.228  Negative charged surface: 167.065  Volume: 369
  Hydrophobic surface: 554.707  Hydrophilic surface: 155.586
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.