MMsINC Database Search


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MMsINC code: MMs00403493

Type: Ionized
Formula: C₁₉H₂₅N₂O₅S-

SMILES:

S(=O)(=O)(N1CCC(NC(=O)C2CCCCC2)CC1)c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C19H26N2O5S/c22-18(14-4-2-1-3-5-14)20-16-10-12-21(13-11-16)27(25,26)17-8-6-15(7-9-17)19(23)24/h6-9,14,16H,1-5,10-13H2,(H,20,22)(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.5879 kcal/mol

Physical Properties
Molecular Weight: 393.484 g/mol	logS: -4.10776	SlogP: 0.8997	Reactive groups: 0

Topological Properties
Globularity: 0.0625814	Sterimol/B1: 2.38484	Sterimol/B2: 4.42835	Sterimol/B3: 4.98322
Sterimol/B4: 6.39334	Sterimol/L: 17.2955

Surface and Volume Properties
Accessible surface: 646.416	Positive charged surface: 401.862	Negative charged surface: 244.554	Volume: 360.75
Hydrophobic surface: 463.514	Hydrophilic surface: 182.902

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:

MMs00403492
ASINEX-ZINC04910367