MMsINC Database Search


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MMsINC code: MMs02141549

Type: Ionized
Formula: C₁₅H₂₁N₂O₅S-

SMILES:

S(=O)(=O)(N(CCC)CCC)c1ccc(cc1)C(=O)NCC(=O)[O-]

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.5095 kcal/mol

Physical Properties
Molecular Weight: 341.408 g/mol	logS: -2.75882	SlogP: -0.023	Reactive groups: 0

Topological Properties
Globularity: 0.0892935	Sterimol/B1: 2.0103	Sterimol/B2: 2.85372	Sterimol/B3: 5.64292
Sterimol/B4: 7.82948	Sterimol/L: 17.9071

Surface and Volume Properties
Accessible surface: 591.975	Positive charged surface: 342.848	Negative charged surface: 249.127	Volume: 313.375
Hydrophobic surface: 356.314	Hydrophilic surface: 235.661

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02141548
MAYBRIDGE-ZINC00150335