MMsINC Database Search


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MMsINC code: MMs01254179

Type: Ionized
Formula: C₁₄H₁₈NO₅S-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.9811 kcal/mol

Physical Properties
Molecular Weight: 312.366 g/mol	logS: -2.24118	SlogP: 0.2359	Reactive groups: 0

Topological Properties
Globularity: 0.128475	Sterimol/B1: 2.9882	Sterimol/B2: 3.35798	Sterimol/B3: 4.31185
Sterimol/B4: 6.69802	Sterimol/L: 15.4357

Surface and Volume Properties
Accessible surface: 528.958	Positive charged surface: 319.205	Negative charged surface: 209.752	Volume: 277.5
Hydrophobic surface: 350.385	Hydrophilic surface: 178.573

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs01254178
ENAMINE-ZINC02619099