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MMsINC code: MMs01824066

Type: Neutral
Formula: C₂₁H₁₆N₂O₄S₃

SMILES:

S1\C(=C\c2oc(cc2)-c2ccc(S(=O)(=O)N)cc2)\C(=O)N(Cc2ccccc2)C1=
S

InChI:

InChI=1/C21H16N2O4S3/c22-30(25,26)17-9-6-15(7-10-17)18-11-8-16(27-18)12-19-20(24)23(21(28)29-19)13-14-4-2-1-3-5-14/h1-12H,13H2,(H2,22,25,26)/b19-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.1326 kcal/mol

Physical Properties
Molecular Weight: 456.567 g/mol	logS: -8.37921	SlogP: 4.2618	Reactive groups: 0

Topological Properties
Globularity: 0.0499275	Sterimol/B1: 2.37475	Sterimol/B2: 3.43514	Sterimol/B3: 6.25663
Sterimol/B4: 7.61092	Sterimol/L: 19.083

Surface and Volume Properties
Accessible surface: 687.841	Positive charged surface: 310.299	Negative charged surface: 377.542	Volume: 387.25
Hydrophobic surface: 431.305	Hydrophilic surface: 256.536

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Ions/Tautomers related molecules

MMs01824067
IBS-ZINC02286639