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PUBCHEM-ZINC05633091

 MMsINC code: MMs03330351
Type: Neutral
Formula: C17H26N2O4S
SMILES:   s1cccc1C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(O)=O
InChI:   InChI=1/C17H26N2O4S/c1-10(2)8-12(18-16(21)14-6-5-7-24-14)15(20)19-13(17(22)23)9-11(3)4/h5-7,10-13H,8-9H2,1-4H3,(H,18,21)(H,19,20)(H,22,23)/t12-,13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.4969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.471 g/mol  logS: -4.62493  SlogP: 2.5081  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161407  Sterimol/B1: 2.97336  Sterimol/B2: 3.17548  Sterimol/B3: 6.96037
  Sterimol/B4: 7.78546  Sterimol/L: 16.3341 
 
 Surface and Volume Properties
  Accessible surface: 626.761  Positive charged surface: 367.916  Negative charged surface: 258.845  Volume: 342.75
  Hydrophobic surface: 417.537  Hydrophilic surface: 209.224
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules


MMs03330352
PUBCHEM-ZINC05633091