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MMsINC code: MMs03163359

Type: Ionized
Formula: C₂₁H₁₇N₂O₅S-

SMILES:

S(=O)(=O)(N(C)c1ccc(cc1)C(=O)Nc1ccccc1C(=O)[O-])c1ccccc1

InChI:

InChI=1/C21H18N2O5S/c1-23(29(27,28)17-7-3-2-4-8-17)16-13-11-15(12-14-16)20(24)22-19-10-6-5-9-18(19)21(25)26/h2-14H,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)=58.0745 kcal/mol

Physical Properties
Molecular Weight: 409.442 g/mol	logS: -5.32214	SlogP: 2.1275	Reactive groups: 0

Topological Properties
Globularity: 0.057847	Sterimol/B1: 2.19711	Sterimol/B2: 3.17731	Sterimol/B3: 5.73302
Sterimol/B4: 7.53681	Sterimol/L: 17.2794

Surface and Volume Properties
Accessible surface: 626.372	Positive charged surface: 322.191	Negative charged surface: 304.181	Volume: 364.25
Hydrophobic surface: 463.694	Hydrophilic surface: 162.678

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:

MMs03163358
PUBCHEM-ZINC04724125