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MMsINC code: MMs03640509

Type: Neutral
Formula: C₁₈H₁₇N₃O₄S

SMILES:

S(=O)(=O)(N)c1ccc(cc1)CNC(=O)c1c(noc1C)-c1ccccc1

InChI:

InChI=1/C18H17N3O4S/c1-12-16(17(21-25-12)14-5-3-2-4-6-14)18(22)20-11-13-7-9-15(10-8-13)26(19,23)24/h2-10H,11H2,1H3,(H,20,22)(H2,19,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.0386 kcal/mol

Physical Properties
Molecular Weight: 371.417 g/mol	logS: -4.88044	SlogP: 2.49382	Reactive groups: 0

Topological Properties
Globularity: 0.0600437	Sterimol/B1: 2.27532	Sterimol/B2: 3.36872	Sterimol/B3: 4.26531
Sterimol/B4: 10.2058	Sterimol/L: 16.6985

Surface and Volume Properties
Accessible surface: 606.239	Positive charged surface: 296.52	Negative charged surface: 309.719	Volume: 328.125
Hydrophobic surface: 403.573	Hydrophilic surface: 202.666

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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Ions/Tautomers related molecules

MMs03640510
PUBCHEM-ZINC06254085