MMsINC Database Search


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MMsINC code: MMs02712864

Type: Neutral
Formula: C₁₇H₁₄N₂O₄S

SMILES:

S(=O)(=O)(\C(=C/c1ccc(OCC(=O)N)cc1)\C#N)c1ccccc1

InChI:

InChI=1/C17H14N2O4S/c18-11-16(24(21,22)15-4-2-1-3-5-15)10-13-6-8-14(9-7-13)23-12-17(19)20/h1-10H,12H2,(H2,19,20)/b16-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.0772 kcal/mol

Physical Properties
Molecular Weight: 342.375 g/mol	logS: -4.57115	SlogP: 1.88908	Reactive groups: 0

Topological Properties
Globularity: 0.0588837	Sterimol/B1: 2.28631	Sterimol/B2: 3.51669	Sterimol/B3: 5.27592
Sterimol/B4: 6.10498	Sterimol/L: 17.9756

Surface and Volume Properties
Accessible surface: 580.857	Positive charged surface: 292.497	Negative charged surface: 288.36	Volume: 304.25
Hydrophobic surface: 354.291	Hydrophilic surface: 226.566

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.