MMsINC Database Search


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MMsINC code: MMs02981279

Type: Ionized
Formula: C₂₁H₁₆NO₄S-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0385 kcal/mol

Physical Properties
Molecular Weight: 378.428 g/mol	logS: -6.41527	SlogP: 3.5732	Reactive groups: 0

Topological Properties
Globularity: 0.120966	Sterimol/B1: 3.65999	Sterimol/B2: 3.89157	Sterimol/B3: 4.82079
Sterimol/B4: 5.66026	Sterimol/L: 16.2226

Surface and Volume Properties
Accessible surface: 610.859	Positive charged surface: 308.277	Negative charged surface: 302.581	Volume: 349
Hydrophobic surface: 488.329	Hydrophilic surface: 122.53

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs02981278
PUBCHEM-ZINC03021328