MMsINC Database Search


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MMsINC code: MMs02536669

Type: Ionized
Formula: C₂₁H₁₄NO₄S-

SMILES:

S1(=O)c2c(cccc2)C(=O)N(c2cc(ccc12)C(=O)[O-])Cc1ccccc1

InChI:

InChI=1/C21H15NO4S/c23-20-16-8-4-5-9-18(16)27(26)19-11-10-15(21(24)25)12-17(19)22(20)13-14-6-2-1-3-7-14/h1-12H,13H2,(H,24,25)/p-1/t27-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.783 kcal/mol

Physical Properties
Molecular Weight: 376.412 g/mol	logS: -5.71516	SlogP: 2.6436	Reactive groups: 0

Topological Properties
Globularity: 0.207012	Sterimol/B1: 2.85604	Sterimol/B2: 3.10587	Sterimol/B3: 5.12912
Sterimol/B4: 8.3995	Sterimol/L: 14.6264

Surface and Volume Properties
Accessible surface: 567.49	Positive charged surface: 282.87	Negative charged surface: 284.62	Volume: 335.25
Hydrophobic surface: 414.317	Hydrophilic surface: 153.173

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs02536668
NIH-ZINC05137872