MMsINC Database Search


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MMsINC code: MMs01934244

Type: Tautomer
Formula: C₂₂H₁₇NO₄S

SMILES:

S1(=O)(=O)N(Cc2ccccc2)\C(=C(/O)\c2ccccc2)\C(=O)c2c1cccc2

InChI:

InChI=1/C22H17NO4S/c24-21(17-11-5-2-6-12-17)20-22(25)18-13-7-8-14-19(18)28(26,27)23(20)15-16-9-3-1-4-10-16/h1-14,24H,15H2/b21-20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.536 kcal/mol

Physical Properties
Molecular Weight: 391.447 g/mol	logS: -5.53344	SlogP: 4.267	Reactive groups: 1

Topological Properties
Globularity: 0.259709	Sterimol/B1: 2.46601	Sterimol/B2: 3.90342	Sterimol/B3: 4.89341
Sterimol/B4: 8.4097	Sterimol/L: 14.7236

Surface and Volume Properties
Accessible surface: 577.818	Positive charged surface: 291.236	Negative charged surface: 286.581	Volume: 349.125
Hydrophobic surface: 468.12	Hydrophilic surface: 109.698

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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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Parent related molecule:

MMs01934241
IBS-ZINC05246720