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ANALYTICONDISCOVERY-ZINC04270772

 MMsINC code: MMs00035119
Type: Neutral
Formula: C16H21N3O5S
SMILES:   s1cccc1C(=O)N1CCN(CC1C(OC)=O)C(=O)N1CCOCC1
InChI:   InChI=1/C16H21N3O5S/c1-23-15(21)12-11-18(16(22)17-6-8-24-9-7-17)4-5-19(12)14(20)13-3-2-10-25-13/h2-3,10,12H,4-9,11H2,1H3/t12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=196.05 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.426 g/mol  logS: -1.88199  SlogP: 0.4997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0619693  Sterimol/B1: 2.11683  Sterimol/B2: 3.17713  Sterimol/B3: 3.6854
  Sterimol/B4: 10.5297  Sterimol/L: 14.4749 
 
 Surface and Volume Properties
  Accessible surface: 570.643  Positive charged surface: 408.325  Negative charged surface: 162.319  Volume: 320.125
  Hydrophobic surface: 479.105  Hydrophilic surface: 91.538
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.