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MMsINC code: MMs01254178

Type: Neutral
Formula: C₁₄H₁₉NO₅S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(O)=O)c1ccc(OCC)cc1

InChI:

InChI=1/C14H19NO5S/c1-2-20-12-3-5-13(6-4-12)21(18,19)15-9-7-11(8-10-15)14(16)17/h3-6,11H,2,7-10H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.1731 kcal/mol

Physical Properties
Molecular Weight: 313.374 g/mol	logS: -1.98073	SlogP: 1.5706	Reactive groups: 0

Topological Properties
Globularity: 0.0660509	Sterimol/B1: 2.52057	Sterimol/B2: 3.48007	Sterimol/B3: 4.56119
Sterimol/B4: 5.542	Sterimol/L: 17.5977

Surface and Volume Properties
Accessible surface: 535.12	Positive charged surface: 343.583	Negative charged surface: 191.537	Volume: 279.375
Hydrophobic surface: 361.549	Hydrophilic surface: 173.571

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

MMs01254179
ENAMINE-ZINC02619099