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IFLAB-ZINC05258922

 MMsINC code: MMs02087952
Type: Neutral
Formula: C20H30N2O5S
SMILES:   s1c2c(CCCC2)c(C(OCC)=O)c1NC(=O)CC(NCCCCC)C(O)=O
InChI:   InChI=1/C20H30N2O5S/c1-3-5-8-11-21-14(19(24)25)12-16(23)22-18-17(20(26)27-4-2)13-9-6-7-10-15(13)28-18/h14,21H,3-12H2,1-2H3,(H,22,23)(H,24,25)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=64.0134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.535 g/mol  logS: -4.55385  SlogP: 3.36514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0357286  Sterimol/B1: 3.31061  Sterimol/B2: 3.77221  Sterimol/B3: 4.24765
  Sterimol/B4: 9.35916  Sterimol/L: 18.4748 
 
 Surface and Volume Properties
  Accessible surface: 739.132  Positive charged surface: 536.93  Negative charged surface: 202.201  Volume: 393.25
  Hydrophobic surface: 541.267  Hydrophilic surface: 197.865
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.