MMsINC Database Search


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MMsINC code: MMs00080794

Type: Neutral
Formula: C₁₅H₁₅N₃O₄S

SMILES:

S(=O)(=O)(Nc1ccccc1C(=O)N)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C15H15N3O4S/c1-10(19)17-11-6-8-12(9-7-11)23(21,22)18-14-5-3-2-4-13(14)15(16)20/h2-9,18H,1H3,(H2,16,20)(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4927 kcal/mol

Physical Properties
Molecular Weight: 333.368 g/mol	logS: -3.50829	SlogP: 1.5447	Reactive groups: 0

Topological Properties
Globularity: 0.211015	Sterimol/B1: 4.00603	Sterimol/B2: 4.28551	Sterimol/B3: 5.63871
Sterimol/B4: 6.07431	Sterimol/L: 14.0503

Surface and Volume Properties
Accessible surface: 536.1	Positive charged surface: 294.478	Negative charged surface: 241.622	Volume: 286.5
Hydrophobic surface: 319.684	Hydrophilic surface: 216.416

Pharmacophoric Properties
Hydrogen bond donors: 3	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: no related molecules available.