MMsINC Database Search


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MMsINC code: MMs00163942

Type: Ionized
Formula: C₂₁H₁₇N₂O₅S-

SMILES:

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

InChI:

InChI=1/C21H18N2O5S/c1-14-5-2-9-18(11-14)23-29(27,28)19-10-4-6-15(13-19)20(24)22-17-8-3-7-16(12-17)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)=60.9509 kcal/mol

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

Topological Properties
Globularity: 0.235765	Sterimol/B1: 2.31595	Sterimol/B2: 3.42288	Sterimol/B3: 6.11012
Sterimol/B4: 8.04027	Sterimol/L: 15.2697

Surface and Volume Properties
Accessible surface: 639.07	Positive charged surface: 310.248	Negative charged surface: 328.823	Volume: 364.875
Hydrophobic surface: 429.073	Hydrophilic surface: 209.997

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

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Parent related molecule:

MMs00163941
ASINEX-ZINC00786429