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CHEMBLOCK-ZINC01061447

 MMsINC code: MMs00511923
Type: Neutral
Formula: C21H30N2O5S
SMILES:   s1c2c(CCCC2)c(C(OCC)=O)c1NC(=O)CN1CC(CCC1)C(OCC)=O
InChI:   InChI=1/C21H30N2O5S/c1-3-27-20(25)14-8-7-11-23(12-14)13-17(24)22-19-18(21(26)28-4-2)15-9-5-6-10-16(15)29-19/h14H,3-13H2,1-2H3,(H,22,24)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=81.2696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.546 g/mol  logS: -4.29186  SlogP: 3.01714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0350475  Sterimol/B1: 2.51794  Sterimol/B2: 2.89534  Sterimol/B3: 4.82676
  Sterimol/B4: 10.269  Sterimol/L: 21.5588 
 
 Surface and Volume Properties
  Accessible surface: 743.993  Positive charged surface: 554.079  Negative charged surface: 189.913  Volume: 402.375
  Hydrophobic surface: 603.544  Hydrophilic surface: 140.449
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00511924
CHEMBLOCK-ZINC01061447