MMsINC Database Search


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MMsINC code: MMs01483087

Type: Neutral
Formula: C₂₅H₂₃NO₆S

SMILES:

S(=O)(=O)(N(CC)CC)c1cc(ccc1)C(OCC1=CC(Oc2c1c1c(cc2)cccc1)=O)
=O

InChI:

InChI=1/C25H23NO6S/c1-3-26(4-2)33(29,30)20-10-7-9-18(14-20)25(28)31-16-19-15-23(27)32-22-13-12-17-8-5-6-11-21(17)24(19)22/h5-15H,3-4,16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.187 kcal/mol

Physical Properties
Molecular Weight: 465.526 g/mol	logS: -7.40252	SlogP: 4.0297	Reactive groups: 0

Topological Properties
Globularity: 0.0287281	Sterimol/B1: 2.32006	Sterimol/B2: 3.86284	Sterimol/B3: 5.47547
Sterimol/B4: 7.99802	Sterimol/L: 20.4873

Surface and Volume Properties
Accessible surface: 714.405	Positive charged surface: 375.306	Negative charged surface: 330.419	Volume: 421.25
Hydrophobic surface: 517.131	Hydrophilic surface: 197.274

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.