MMsINC Database Search


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MMsINC code: MMs01002871

Type: Neutral
Formula: C₂₀H₂₄N₂O₆S

SMILES:

S(=O)(=O)(N(C(C(=O)Nc1ccccc1C(OC)=O)C)c1ccc(OCC)cc1)C

InChI:

InChI=1/C20H24N2O6S/c1-5-28-16-12-10-15(11-13-16)22(29(4,25)26)14(2)19(23)21-18-9-7-6-8-17(18)20(24)27-3/h6-14H,5H2,1-4H3,(H,21,23)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.829 kcal/mol

Physical Properties
Molecular Weight: 420.486 g/mol	logS: -4.3814	SlogP: 2.6651	Reactive groups: 0

Topological Properties
Globularity: 0.230688	Sterimol/B1: 2.29531	Sterimol/B2: 4.4543	Sterimol/B3: 5.80072
Sterimol/B4: 10.3474	Sterimol/L: 16.0205

Surface and Volume Properties
Accessible surface: 680.307	Positive charged surface: 431.598	Negative charged surface: 248.709	Volume: 383.125
Hydrophobic surface: 533.062	Hydrophilic surface: 147.245

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.