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CHEMDIV-ZINC06806339

 MMsINC code: MMs01033663
Type: Neutral
Formula: C18H25N3O3S
SMILES:   s1c2cc(ccc2nc1N1CCOCC1)C(=O)NCCCOC(C)C
InChI:   InChI=1/C18H25N3O3S/c1-13(2)24-9-3-6-19-17(22)14-4-5-15-16(12-14)25-18(20-15)21-7-10-23-11-8-21/h4-5,12-13H,3,6-11H2,1-2H3,(H,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.482 g/mol  logS: -4.03558  SlogP: 2.6778  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0157926  Sterimol/B1: 2.47114  Sterimol/B2: 2.64357  Sterimol/B3: 4.04048
  Sterimol/B4: 5.53222  Sterimol/L: 22.2987 
 
 Surface and Volume Properties
  Accessible surface: 670.866  Positive charged surface: 485.11  Negative charged surface: 185.756  Volume: 349.125
  Hydrophobic surface: 531.445  Hydrophilic surface: 139.421
 
 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.