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NIH-ZINC04295036

 MMsINC code: MMs02533858
Type: Neutral
Formula: C24H33N3O6S
SMILES:   S1CC(N(C1)C(OC(C)(C)C)=O)C(=O)N1CCC(CC1)(C(=O)NC(C(O)=O)C)c1
ccccc1
InChI:   InChI=1/C24H33N3O6S/c1-16(20(29)30)25-21(31)24(17-8-6-5-7-9-17)10-12-26(13-11-24)19(28)18-14-34-15-27(18)22(32)33-23(2,3)4/h5-9,16,18H,10-15H2,1-4H3,(H,25,31)(H,29,30)/t16-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 491.609 g/mol  logS: -4.25486  SlogP: 2.4461  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11873  Sterimol/B1: 3.40803  Sterimol/B2: 4.85221  Sterimol/B3: 5.02533
  Sterimol/B4: 8.39084  Sterimol/L: 17.9616 
 
 Surface and Volume Properties
  Accessible surface: 763.556  Positive charged surface: 486.996  Negative charged surface: 276.56  Volume: 458.375
  Hydrophobic surface: 504.446  Hydrophilic surface: 259.11
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs02533859
NIH-ZINC04295036