MMsINC Database Search


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MMsINC code: MMs01573722

Type: Neutral
Formula: C₂₀H₂₄N₂O₆S

SMILES:

s1cccc1C(=O)Nc1cc(OC)c(OC)cc1C(OCC(=O)NCC(C)C)=O

InChI:

InChI=1/C20H24N2O6S/c1-12(2)10-21-18(23)11-28-20(25)13-8-15(26-3)16(27-4)9-14(13)22-19(24)17-6-5-7-29-17/h5-9,12H,10-11H2,1-4H3,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.675 kcal/mol

Physical Properties
Molecular Weight: 420.486 g/mol	logS: -4.54735	SlogP: 2.9466	Reactive groups: 0

Topological Properties
Globularity: 0.0208676	Sterimol/B1: 2.27484	Sterimol/B2: 4.05404	Sterimol/B3: 6.58961
Sterimol/B4: 8.91457	Sterimol/L: 18.8048

Surface and Volume Properties
Accessible surface: 725.192	Positive charged surface: 491.603	Negative charged surface: 233.589	Volume: 384.5
Hydrophobic surface: 566.597	Hydrophilic surface: 158.595

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.