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AURORAFEINCHEMIE-ZINC04045194

 MMsINC code: MMs00464428
Type: Neutral
Formula: C20H31NO4S
SMILES:   S1(=O)(=O)CC(NCC2C3C(OC2=O)CC2(C(C3)C(CCC2)=C)C)(CC1)C
InChI:   InChI=1/C20H31NO4S/c1-13-5-4-6-19(2)10-17-14(9-16(13)19)15(18(22)25-17)11-21-20(3)7-8-26(23,24)12-20/h14-17,21H,1,4-12H2,2-3H3/t14-,15-,16-,17-,19-,20+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.537 g/mol  logS: -3.94407  SlogP: 2.4674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106803  Sterimol/B1: 2.40046  Sterimol/B2: 2.91817  Sterimol/B3: 5.503
  Sterimol/B4: 6.13891  Sterimol/L: 16.2167 
 
 Surface and Volume Properties
  Accessible surface: 586.249  Positive charged surface: 372.447  Negative charged surface: 213.801  Volume: 359.625
  Hydrophobic surface: 406.366  Hydrophilic surface: 179.883
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.