MMsINC Database Search


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MMsINC code: MMs01723876

Type: Neutral
Formula: C₁₈H₂₃NO₇S

SMILES:

S1(=O)(=O)CC(N(C(=O)COC(=O)\C=C\c2cccc(OC)c2OC)C)CC1

InChI:

InChI=1/C18H23NO7S/c1-19(14-9-10-27(22,23)12-14)16(20)11-26-17(21)8-7-13-5-4-6-15(24-2)18(13)25-3/h4-8,14H,9-12H2,1-3H3/b8-7+/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.838 kcal/mol

Physical Properties
Molecular Weight: 397.448 g/mol	logS: -2.90155	SlogP: 0.9057	Reactive groups: 0

Topological Properties
Globularity: 0.0210268	Sterimol/B1: 3.11926	Sterimol/B2: 3.332	Sterimol/B3: 4.03013
Sterimol/B4: 6.67693	Sterimol/L: 22.1726

Surface and Volume Properties
Accessible surface: 672.62	Positive charged surface: 439.887	Negative charged surface: 232.732	Volume: 353.5
Hydrophobic surface: 505.936	Hydrophilic surface: 166.684

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.