MMsINC Database Search


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MMsINC code: MMs01987283

Type: Neutral
Formula: C₁₅H₁₆N₂O₄S

SMILES:

S1(=O)(=O)CC(NC(=O)\C(=C\c2ccc(OC)cc2)\C#N)CC1

InChI:

InChI=1/C15H16N2O4S/c1-21-14-4-2-11(3-5-14)8-12(9-16)15(18)17-13-6-7-22(19,20)10-13/h2-5,8,13H,6-7,10H2,1H3,(H,17,18)/b12-8+/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3781 kcal/mol

Physical Properties
Molecular Weight: 320.369 g/mol	logS: -2.93595	SlogP: 0.905484	Reactive groups: 0

Topological Properties
Globularity: 0.0394525	Sterimol/B1: 2.26526	Sterimol/B2: 3.37969	Sterimol/B3: 3.84247
Sterimol/B4: 5.95359	Sterimol/L: 17.8128

Surface and Volume Properties
Accessible surface: 548.208	Positive charged surface: 314.87	Negative charged surface: 233.337	Volume: 285.75
Hydrophobic surface: 371.694	Hydrophilic surface: 176.514

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.