MMsINC Database Search


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MMsINC code: MMs00147570

Type: Neutral
Formula: C₁₈H₁₈N₂O₅S

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(NC(=O)c2ccccc2C(O)=O)cc1

InChI:

InChI=1/C18H18N2O5S/c21-17(15-5-1-2-6-16(15)18(22)23)19-13-7-9-14(10-8-13)26(24,25)20-11-3-4-12-20/h1-2,5-10H,3-4,11-12H2,(H,19,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1888 kcal/mol

Physical Properties
Molecular Weight: 374.417 g/mol	logS: -3.79021	SlogP: 2.4216	Reactive groups: 0

Topological Properties
Globularity: 0.0562978	Sterimol/B1: 2.54737	Sterimol/B2: 3.24789	Sterimol/B3: 4.11076
Sterimol/B4: 7.30749	Sterimol/L: 17.8735

Surface and Volume Properties
Accessible surface: 605.286	Positive charged surface: 364.258	Negative charged surface: 241.028	Volume: 329.375
Hydrophobic surface: 433.988	Hydrophilic surface: 171.298

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00147571
ASINEX-ZINC00671015