MMsINC Database Search


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MMsINC code: MMs03562292

Type: Neutral
Formula: C₁₇H₂₁NO₆S

SMILES:

S1(=O)(=O)CC(N(C(=O)COC(=O)\C=C\c2ccccc2OC)C)CC1

InChI:

InChI=1/C17H21NO6S/c1-18(14-9-10-25(21,22)12-14)16(19)11-24-17(20)8-7-13-5-3-4-6-15(13)23-2/h3-8,14H,9-12H2,1-2H3/b8-7+/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5072 kcal/mol

Physical Properties
Molecular Weight: 367.422 g/mol	logS: -2.85117	SlogP: 0.8971	Reactive groups: 0

Topological Properties
Globularity: 0.0212329	Sterimol/B1: 2.91122	Sterimol/B2: 3.56587	Sterimol/B3: 3.60193
Sterimol/B4: 6.94414	Sterimol/L: 19.6041

Surface and Volume Properties
Accessible surface: 633.646	Positive charged surface: 385.961	Negative charged surface: 247.685	Volume: 330.125
Hydrophobic surface: 478.785	Hydrophilic surface: 154.861

Pharmacophoric Properties
Hydrogen bond donors: 0	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.