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MMsINC code: MMs03194145

Type: Neutral
Formula: C₁₆H₁₅N₃O₄S

SMILES:

S(=O)(=O)(N)c1ccc(cc1)-c1oc(cc1)\C=C(\C(=O)N(C)C)/C#N

InChI:

InChI=1/C16H15N3O4S/c1-19(2)16(20)12(10-17)9-13-5-8-15(23-13)11-3-6-14(7-4-11)24(18,21)22/h3-9H,1-2H3,(H2,18,21,22)/b12-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.9822 kcal/mol

Physical Properties
Molecular Weight: 345.379 g/mol	logS: -4.69116	SlogP: 1.58918	Reactive groups: 0

Topological Properties
Globularity: 0.0769607	Sterimol/B1: 2.45567	Sterimol/B2: 3.40391	Sterimol/B3: 4.24917
Sterimol/B4: 7.91967	Sterimol/L: 16.5984

Surface and Volume Properties
Accessible surface: 557.043	Positive charged surface: 306.113	Negative charged surface: 250.93	Volume: 306.625
Hydrophobic surface: 322.453	Hydrophilic surface: 234.59

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

MMs03194146
PUBCHEM-ZINC05051160