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MMsINC code: MMs03834701

Type: Neutral
Formula: C₁₆H₁₅N₃O₄S

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.855 kcal/mol

Physical Properties
Molecular Weight: 345.379 g/mol	logS: -5.12436	SlogP: 1.63708	Reactive groups: 0

Topological Properties
Globularity: 0.0144967	Sterimol/B1: 2.47347	Sterimol/B2: 2.86206	Sterimol/B3: 3.16773
Sterimol/B4: 8.00164	Sterimol/L: 18.412

Surface and Volume Properties
Accessible surface: 585.075	Positive charged surface: 317.451	Negative charged surface: 267.624	Volume: 304.875
Hydrophobic surface: 336.573	Hydrophilic surface: 248.502

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

MMs03834702
PUBCHEM-ZINC06654935