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NIH-ZINC06577689

 MMsINC code: MMs02542008
Type: Neutral
Formula: C23H29N3O5S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)N1CCC(CC1)C(OCC)=O)c1c2ncccc2ccc1
InChI:   InChI=1/C23H29N3O5S/c1-2-31-23(28)19-8-13-25(14-9-19)22(27)18-10-15-26(16-11-18)32(29,30)20-7-3-5-17-6-4-12-24-21(17)20/h3-7,12,18-19H,2,8-11,13-16H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.4497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.567 g/mol  logS: -3.30666  SlogP: 2.4372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.072967  Sterimol/B1: 4.37661  Sterimol/B2: 4.38571  Sterimol/B3: 4.65957
  Sterimol/B4: 6.30831  Sterimol/L: 19.9469 
 
 Surface and Volume Properties
  Accessible surface: 703.994  Positive charged surface: 481.946  Negative charged surface: 218.092  Volume: 420.5
  Hydrophobic surface: 564.249  Hydrophilic surface: 139.745
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.