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IFLAB-ZINC04939781

 MMsINC code: MMs02067367
Type: Neutral
Formula: C17H24N2O6S
SMILES:   s1c2c(CCCC2)c(C(OCC)=O)c1NC(=O)CC(NCCO)C(O)=O
InChI:   InChI=1/C17H24N2O6S/c1-2-25-17(24)14-10-5-3-4-6-12(10)26-15(14)19-13(21)9-11(16(22)23)18-7-8-20/h11,18,20H,2-9H2,1H3,(H,19,21)(H,22,23)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=79.63 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.453 g/mol  logS: -2.79189  SlogP: 1.16724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0977348  Sterimol/B1: 2.51169  Sterimol/B2: 2.92795  Sterimol/B3: 5.84133
  Sterimol/B4: 10.0464  Sterimol/L: 15.418 
 
 Surface and Volume Properties
  Accessible surface: 665.776  Positive charged surface: 477.88  Negative charged surface: 187.897  Volume: 346.125
  Hydrophobic surface: 445.102  Hydrophilic surface: 220.674
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.