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AURORAFEINCHEMIE-ZINC04082286

 MMsINC code: MMs00467257
Type: Neutral
Formula: C21H30N2O5S
SMILES:   S1C2N(C(C(=O)NCCCOC(C)C)C1(C)C)C(=O)c1c2ccc(OC)c1OC
InChI:   InChI=1/C21H30N2O5S/c1-12(2)28-11-7-10-22-18(24)17-21(3,4)29-20-13-8-9-14(26-5)16(27-6)15(13)19(25)23(17)20/h8-9,12,17,20H,7,10-11H2,1-6H3,(H,22,24)/t17-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.381 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.546 g/mol  logS: -4.49545  SlogP: 3.079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0308218  Sterimol/B1: 2.47737  Sterimol/B2: 3.96166  Sterimol/B3: 4.58704
  Sterimol/B4: 8.21959  Sterimol/L: 21.5766 
 
 Surface and Volume Properties
  Accessible surface: 717.441  Positive charged surface: 530.268  Negative charged surface: 187.173  Volume: 402.625
  Hydrophobic surface: 544.985  Hydrophilic surface: 172.456
 
 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.