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NIH-ZINC04302333

 MMsINC code: MMs02534093
Type: Neutral
Formula: C19H33N3O6S
SMILES:   S(CCC(NC(OC(C)(C)C)=O)C(=O)N1CCC(CC1)C(=O)NC(C(O)=O)C)C
InChI:   InChI=1/C19H33N3O6S/c1-12(17(25)26)20-15(23)13-6-9-22(10-7-13)16(24)14(8-11-29-5)21-18(27)28-19(2,3)4/h12-14H,6-11H2,1-5H3,(H,20,23)(H,21,27)(H,25,26)/t12-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.4865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.554 g/mol  logS: -2.88627  SlogP: 1.4607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0685233  Sterimol/B1: 2.22881  Sterimol/B2: 5.74426  Sterimol/B3: 6.04285
  Sterimol/B4: 6.11652  Sterimol/L: 20.0013 
 
 Surface and Volume Properties
  Accessible surface: 726.845  Positive charged surface: 487.083  Negative charged surface: 239.762  Volume: 405.5
  Hydrophobic surface: 437.619  Hydrophilic surface: 289.226
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02534094
NIH-ZINC04302333