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MMsINC code: MMs03796612

Type: Neutral
Formula: C₁₇H₁₅N₃O₄S

SMILES:

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

InChI:

InChI=1/C17H15N3O4S/c1-2-9-20-17(21)13(11-18)10-14-5-8-16(24-14)12-3-6-15(7-4-12)25(19,22)23/h2-8,10H,1,9H2,(H,20,21)(H2,19,22,23)/b13-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.4856 kcal/mol

Physical Properties
Molecular Weight: 357.39 g/mol	logS: -5.29338	SlogP: 1.80318	Reactive groups: 0

Topological Properties
Globularity: 0.015919	Sterimol/B1: 2.26371	Sterimol/B2: 2.60819	Sterimol/B3: 3.73587
Sterimol/B4: 8.15734	Sterimol/L: 18.8133

Surface and Volume Properties
Accessible surface: 610.061	Positive charged surface: 310.228	Negative charged surface: 299.833	Volume: 318.5
Hydrophobic surface: 323.376	Hydrophilic surface: 286.685

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

MMs03796613
PUBCHEM-ZINC06562632