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PUBCHEM-ZINC01217850

 MMsINC code: MMs02789619
Type: Neutral
Formula: C17H26N2O4S
SMILES:   s1c(C(=O)N(CC)CC)c(C)c(C(OC)=O)c1NC(=O)C(C)(C)C
InChI:   InChI=1/C17H26N2O4S/c1-8-19(9-2)14(20)12-10(3)11(15(21)23-7)13(24-12)18-16(22)17(4,5)6/h8-9H2,1-7H3,(H,18,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.471 g/mol  logS: -3.55433  SlogP: 3.30972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0697439  Sterimol/B1: 2.83097  Sterimol/B2: 4.39541  Sterimol/B3: 4.48419
  Sterimol/B4: 7.58835  Sterimol/L: 15.6111 
 
 Surface and Volume Properties
  Accessible surface: 612.45  Positive charged surface: 422.859  Negative charged surface: 189.59  Volume: 342
  Hydrophobic surface: 450.408  Hydrophilic surface: 162.042
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.