MMsINC Database Search


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MMsINC code: MMs00163957

Type: Ionized
Formula: C₂₁H₁₇N₂O₅S-

SMILES:

S(=O)(=O)(Nc1cc(ccc1)C(=O)[O-])c1cc(ccc1)C(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C21H18N2O5S/c1-14-8-10-17(11-9-14)22-20(24)15-4-3-7-19(13-15)29(27,28)23-18-6-2-5-16(12-18)21(25)26/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)=56.3005 kcal/mol

Physical Properties
Molecular Weight: 409.442 g/mol	logS: -5.72048	SlogP: 2.41162	Reactive groups: 0

Topological Properties
Globularity: 0.108913	Sterimol/B1: 4.4008	Sterimol/B2: 4.77045	Sterimol/B3: 5.43738
Sterimol/B4: 5.86438	Sterimol/L: 16.6447

Surface and Volume Properties
Accessible surface: 639.724	Positive charged surface: 313.149	Negative charged surface: 326.575	Volume: 366.375
Hydrophobic surface: 434.377	Hydrophilic surface: 205.347

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:

MMs00163956
ASINEX-ZINC00786454