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PUBCHEM-ZINC06504051

 MMsINC code: MMs03773173
Type: Neutral
Formula: C17H24N2O4S
SMILES:   s1c(ccc1C)C(=O)NCC(OCC(=O)NC1CCCCC1C)=O
InChI:   InChI=1/C17H24N2O4S/c1-11-5-3-4-6-13(11)19-15(20)10-23-16(21)9-18-17(22)14-8-7-12(2)24-14/h7-8,11,13H,3-6,9-10H2,1-2H3,(H,18,22)(H,19,20)/t11-,13+/m0/s1

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Potential Energy
Epot(MMFF94)=46.8104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.455 g/mol  logS: -3.90472  SlogP: 2.02442  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0421344  Sterimol/B1: 2.34507  Sterimol/B2: 4.20725  Sterimol/B3: 4.68859
  Sterimol/B4: 6.58603  Sterimol/L: 20.1696 
 
 Surface and Volume Properties
  Accessible surface: 637.182  Positive charged surface: 403.786  Negative charged surface: 233.396  Volume: 334.875
  Hydrophobic surface: 494.68  Hydrophilic surface: 142.502
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.