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ENAMINE-ZINC04977717

 MMsINC code: MMs01570983
Type: Neutral
Formula: C22H29NO4S
SMILES:   s1c2c(nc1CCC(OCC(OC1CC(CCC1C(C)C)C)=O)=O)cccc2
InChI:   InChI=1/C22H29NO4S/c1-14(2)16-9-8-15(3)12-18(16)27-22(25)13-26-21(24)11-10-20-23-17-6-4-5-7-19(17)28-20/h4-7,14-16,18H,8-13H2,1-3H3/t15-,16-,18+/m0/s1

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Potential Energy
Epot(MMFF94)=72.2751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.543 g/mol  logS: -5.85367  SlogP: 4.77607  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0427426  Sterimol/B1: 2.23236  Sterimol/B2: 2.61764  Sterimol/B3: 4.97973
  Sterimol/B4: 7.87595  Sterimol/L: 21.1352 
 
 Surface and Volume Properties
  Accessible surface: 708.873  Positive charged surface: 458.572  Negative charged surface: 250.301  Volume: 394.125
  Hydrophobic surface: 569.396  Hydrophilic surface: 139.477
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.