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NIH-ZINC04301913

 MMsINC code: MMs02534037
Type: Neutral
Formula: C23H33N3O6S
SMILES:   S(=O)(=O)(NC(C(C)C)C(=O)N1CCC(CC1)C(=O)N1CCCC1C(O)=O)c1ccc(c
c1)C
InChI:   InChI=1/C23H33N3O6S/c1-15(2)20(24-33(31,32)18-8-6-16(3)7-9-18)22(28)25-13-10-17(11-14-25)21(27)26-12-4-5-19(26)23(29)30/h6-9,15,17,19-20,24H,4-5,10-14H2,1-3H3,(H,29,30)/t19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.9074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 479.598 g/mol  logS: -3.41777  SlogP: 1.61212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138653  Sterimol/B1: 2.35612  Sterimol/B2: 3.87897  Sterimol/B3: 4.60583
  Sterimol/B4: 10.9688  Sterimol/L: 16.6599 
 
 Surface and Volume Properties
  Accessible surface: 724.965  Positive charged surface: 464.35  Negative charged surface: 260.615  Volume: 442.5
  Hydrophobic surface: 501.22  Hydrophilic surface: 223.745
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules


MMs02534038
NIH-ZINC04301913