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ENAMINE-ZINC04928439

 MMsINC code: MMs01565660
Type: Neutral
Formula: C18H26N2O4S
SMILES:   s1c(ccc1C)C(=O)NCC(OCC(=O)NC1CCCC(C)C1C)=O
InChI:   InChI=1/C18H26N2O4S/c1-11-5-4-6-14(13(11)3)20-16(21)10-24-17(22)9-19-18(23)15-8-7-12(2)25-15/h7-8,11,13-14H,4-6,9-10H2,1-3H3,(H,19,23)(H,20,21)/t11-,13-,14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.482 g/mol  logS: -4.41994  SlogP: 2.27042  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0304208  Sterimol/B1: 2.55766  Sterimol/B2: 3.07247  Sterimol/B3: 4.49929
  Sterimol/B4: 5.91127  Sterimol/L: 21.5727 
 
 Surface and Volume Properties
  Accessible surface: 660.285  Positive charged surface: 416.949  Negative charged surface: 243.336  Volume: 350.125
  Hydrophobic surface: 492.642  Hydrophilic surface: 167.643
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.