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NIH-ZINC06577223

 MMsINC code: MMs02541505
Type: Neutral
Formula: C23H33N3O5S
SMILES:   S(=O)(=O)(N(CC(=O)NC1CCCC(C)C1C)c1ccc(OCC)cc1)c1c(noc1C)C
InChI:   InChI=1/C23H33N3O5S/c1-6-30-20-12-10-19(11-13-20)26(32(28,29)23-17(4)25-31-18(23)5)14-22(27)24-21-9-7-8-15(2)16(21)3/h10-13,15-16,21H,6-9,14H2,1-5H3,(H,24,27)/t15-,16-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.599 g/mol  logS: -5.13372  SlogP: 3.82634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0976054  Sterimol/B1: 2.1385  Sterimol/B2: 4.03927  Sterimol/B3: 4.31093
  Sterimol/B4: 12.6899  Sterimol/L: 16.5255 
 
 Surface and Volume Properties
  Accessible surface: 734.81  Positive charged surface: 471.296  Negative charged surface: 263.514  Volume: 440.625
  Hydrophobic surface: 579.813  Hydrophilic surface: 154.997
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.