MMsINC Database Search


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MMsINC code: MMs02981278

Type: Neutral
Formula: C₂₁H₁₇NO₄S

SMILES:

S(CC(=O)Nc1ccc(Oc2ccccc2)cc1)c1ccccc1C(O)=O

InChI:

InChI=1/C21H17NO4S/c23-20(14-27-19-9-5-4-8-18(19)21(24)25)22-15-10-12-17(13-11-15)26-16-6-2-1-3-7-16/h1-13H,14H2,(H,22,23)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.729 kcal/mol

Physical Properties
Molecular Weight: 379.436 g/mol	logS: -6.15482	SlogP: 4.9079	Reactive groups: 0

Topological Properties
Globularity: 0.0336297	Sterimol/B1: 2.78845	Sterimol/B2: 4.81356	Sterimol/B3: 4.8567
Sterimol/B4: 5.15386	Sterimol/L: 20.8498

Surface and Volume Properties
Accessible surface: 646.269	Positive charged surface: 359.516	Negative charged surface: 286.753	Volume: 347.75
Hydrophobic surface: 492.862	Hydrophilic surface: 153.407

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02981279
PUBCHEM-ZINC03021328