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ANALYTICONDISCOVERY-ZINC08295557

 MMsINC code: MMs00039143
Type: Neutral
Formula: C20H25N3O5S
SMILES:   S(=O)(=O)(CC(=O)N1CC2N(CC1)C(=O)N(C1CCCCC1)C2=O)c1ccccc1
InChI:   InChI=1/C20H25N3O5S/c24-18(14-29(27,28)16-9-5-2-6-10-16)21-11-12-22-17(13-21)19(25)23(20(22)26)15-7-3-1-4-8-15/h2,5-6,9-10,15,17H,1,3-4,7-8,11-14H2/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=47.7734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.502 g/mol  logS: -3.55009  SlogP: 1.268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0483396  Sterimol/B1: 2.30687  Sterimol/B2: 3.76574  Sterimol/B3: 3.87256
  Sterimol/B4: 5.82447  Sterimol/L: 20.501 
 
 Surface and Volume Properties
  Accessible surface: 660.8  Positive charged surface: 419.396  Negative charged surface: 241.404  Volume: 374.5
  Hydrophobic surface: 518.788  Hydrophilic surface: 142.012
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.