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ANALYTICONDISCOVERY-ZINC04260494

 MMsINC code: MMs00034575
Type: Neutral
Formula: C20H27N3O4S
SMILES:   s1cccc1CN1C2C(N(CC2)C(=O)COC)C(=O)N(C2CCCCC2)C1=O
InChI:   InChI=1/C20H27N3O4S/c1-27-13-17(24)21-10-9-16-18(21)19(25)23(14-6-3-2-4-7-14)20(26)22(16)12-15-8-5-11-28-15/h5,8,11,14,16,18H,2-4,6-7,9-10,12-13H2,1H3/t16-,18+/m1/s1

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Potential Energy
Epot(MMFF94)=63.1361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.519 g/mol  logS: -3.53404  SlogP: 2.7273  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126887  Sterimol/B1: 3.47282  Sterimol/B2: 4.29682  Sterimol/B3: 4.50007
  Sterimol/B4: 8.96913  Sterimol/L: 15.7394 
 
 Surface and Volume Properties
  Accessible surface: 642.133  Positive charged surface: 460.805  Negative charged surface: 181.328  Volume: 378.875
  Hydrophobic surface: 559.966  Hydrophilic surface: 82.167
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.