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AURORAFEINCHEMIE-ZINC04082234

 MMsINC code: MMs00467227
Type: Neutral
Formula: C19H26N2O5S
SMILES:   S1C2N(C(C(=O)NCCCOC)C1(C)C)C(=O)c1c2ccc(OC)c1OC
InChI:   InChI=1/C19H26N2O5S/c1-19(2)15(16(22)20-9-6-10-24-3)21-17(23)13-11(18(21)27-19)7-8-12(25-4)14(13)26-5/h7-8,15,18H,6,9-10H2,1-5H3,(H,20,22)/t15-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.492 g/mol  logS: -3.84103  SlogP: 2.3004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0453713  Sterimol/B1: 2.23113  Sterimol/B2: 3.70563  Sterimol/B3: 4.76299
  Sterimol/B4: 8.2217  Sterimol/L: 20.4912 
 
 Surface and Volume Properties
  Accessible surface: 661.789  Positive charged surface: 510.745  Negative charged surface: 151.043  Volume: 368.375
  Hydrophobic surface: 526.528  Hydrophilic surface: 135.261
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.