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PUBCHEM-ZINC06792977

 MMsINC code: MMs03861281
Type: Neutral
Formula: C15H23N3O3S
SMILES:   s1ccnc1NC(=O)CN(CC1CCCCC1)C(=O)COC
InChI:   InChI=1/C15H23N3O3S/c1-21-11-14(20)18(9-12-5-3-2-4-6-12)10-13(19)17-15-16-7-8-22-15/h7-8,12H,2-6,9-11H2,1H3,(H,16,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.0857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.433 g/mol  logS: -3.44193  SlogP: 2.1369  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11162  Sterimol/B1: 2.48648  Sterimol/B2: 3.77572  Sterimol/B3: 4.06765
  Sterimol/B4: 9.86225  Sterimol/L: 15.4655 
 
 Surface and Volume Properties
  Accessible surface: 583.885  Positive charged surface: 427.518  Negative charged surface: 156.366  Volume: 309.25
  Hydrophobic surface: 481.269  Hydrophilic surface: 102.616
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.