MMsINC Database Search


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MMsINC code: MMs01357800

Type: Neutral
Formula: C₂₀H₂₃NO₆S

SMILES:

S(=O)(=O)(NC(C(C)C)C(OCC(=O)c1ccc(OC)cc1)=O)c1ccccc1

InChI:

InChI=1/C20H23NO6S/c1-14(2)19(21-28(24,25)17-7-5-4-6-8-17)20(23)27-13-18(22)15-9-11-16(26-3)12-10-15/h4-12,14,19,21H,13H2,1-3H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4502 kcal/mol

Physical Properties
Molecular Weight: 405.471 g/mol	logS: -4.51141	SlogP: 2.4242	Reactive groups: 0

Topological Properties
Globularity: 0.04125	Sterimol/B1: 2.65535	Sterimol/B2: 3.73886	Sterimol/B3: 4.96407
Sterimol/B4: 6.69648	Sterimol/L: 20.5843

Surface and Volume Properties
Accessible surface: 661.376	Positive charged surface: 387.507	Negative charged surface: 273.869	Volume: 370
Hydrophobic surface: 484.735	Hydrophilic surface: 176.641

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.