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MMsINC code: MMs03082229

Type: Ionized
Formula: C₂₁H₁₈NO₄S-

SMILES:

S(=O)(=O)(NC(Cc1ccccc1)C(=O)[O-])c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C21H19NO4S/c23-21(24)20(15-16-7-3-1-4-8-16)22-27(25,26)19-13-11-18(12-14-19)17-9-5-2-6-10-17/h1-14,20,22H,15H2,(H,23,24)/p-1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3229 kcal/mol

Physical Properties
Molecular Weight: 380.444 g/mol	logS: -5.7349	SlogP: 1.99307	Reactive groups: 0

Topological Properties
Globularity: 0.075407	Sterimol/B1: 2.30567	Sterimol/B2: 3.73755	Sterimol/B3: 5.7417
Sterimol/B4: 6.06814	Sterimol/L: 18.1295

Surface and Volume Properties
Accessible surface: 611.657	Positive charged surface: 296.863	Negative charged surface: 311.516	Volume: 352.75
Hydrophobic surface: 488.352	Hydrophilic surface: 123.305

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs03082228
PUBCHEM-ZINC03874282