MMsINC Database Search


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MMsINC code: MMs01276271

Type: Ionized
Formula: C₁₅H₂₁N₂O₅S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)CCNC(=O)COC(=O)CCCC

InChI:

InChI=1/C15H22N2O5S/c1-2-3-4-15(19)22-11-14(18)17-10-9-12-5-7-13(8-6-12)23(16,20)21/h5-8H,2-4,9-11H2,1H3,(H3,16,17,18,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.8924 kcal/mol

Physical Properties
Molecular Weight: 341.408 g/mol	logS: -3.49122	SlogP: 1.05027	Reactive groups: 1

Topological Properties
Globularity: 0.024154	Sterimol/B1: 3.52948	Sterimol/B2: 3.62856	Sterimol/B3: 3.77596
Sterimol/B4: 3.85606	Sterimol/L: 23.1901

Surface and Volume Properties
Accessible surface: 647.013	Positive charged surface: 386.19	Negative charged surface: 260.823	Volume: 312.375
Hydrophobic surface: 419.351	Hydrophilic surface: 227.662

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 3	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:

MMs01276270
ENAMINE-ZINC02652357