MMsINC Database Search


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MMsINC code: MMs00208781

Type: Ionized
Formula: C₂₁H₁₇N₂O₅S-

SMILES:

S(=O)(=O)(Nc1ccccc1)c1cc(ccc1C)C(=O)Nc1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C21H18N2O5S/c1-14-10-11-15(20(24)22-18-9-5-6-16(12-18)21(25)26)13-19(14)29(27,28)23-17-7-3-2-4-8-17/h2-13,23H,1H3,(H,22,24)(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2181 kcal/mol

Physical Properties
Molecular Weight: 409.442 g/mol	logS: -5.40703	SlogP: 2.41162	Reactive groups: 0

Topological Properties
Globularity: 0.0956856	Sterimol/B1: 2.12527	Sterimol/B2: 4.49881	Sterimol/B3: 4.61014
Sterimol/B4: 8.4004	Sterimol/L: 15.8185

Surface and Volume Properties
Accessible surface: 633.834	Positive charged surface: 302.17	Negative charged surface: 331.664	Volume: 365.375
Hydrophobic surface: 437.229	Hydrophilic surface: 196.605

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs00208780
ASINEX-ZINC00888062