MMsINC Database Search


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MMsINC code: MMs02580262

Type: Ionized
Formula: C₂₀H₁₆NO₅S-

SMILES:

S(=O)(=O)(Nc1ccc(cc1)C(=O)[O-])c1ccc(Oc2cc(ccc2)C)cc1

InChI:

InChI=1/C20H17NO5S/c1-14-3-2-4-18(13-14)26-17-9-11-19(12-10-17)27(24,25)21-16-7-5-15(6-8-16)20(22)23/h2-13,21H,1H3,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0651 kcal/mol

Physical Properties
Molecular Weight: 382.416 g/mol	logS: -5.5332	SlogP: 2.95162	Reactive groups: 0

Topological Properties
Globularity: 0.0982708	Sterimol/B1: 4.08107	Sterimol/B2: 4.11428	Sterimol/B3: 4.13548
Sterimol/B4: 8.16609	Sterimol/L: 14.2409

Surface and Volume Properties
Accessible surface: 624.469	Positive charged surface: 310.304	Negative charged surface: 314.165	Volume: 342.375
Hydrophobic surface: 449.352	Hydrophilic surface: 175.117

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs02580261
OTAVA-ZINC02861917