MMsINC Database Search


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MMsINC code: MMs02098770

Type: Neutral
Formula: C₁₆H₁₈N₂O₄S

SMILES:

S(=O)(=O)(NC(CO)c1ccccc1)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C16H18N2O4S/c1-12(20)17-14-7-9-15(10-8-14)23(21,22)18-16(11-19)13-5-3-2-4-6-13/h2-10,16,18-19H,11H2,1H3,(H,17,20)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9462 kcal/mol

Physical Properties
Molecular Weight: 334.396 g/mol	logS: -2.99767	SlogP: 1.7524	Reactive groups: 0

Topological Properties
Globularity: 0.114988	Sterimol/B1: 3.65974	Sterimol/B2: 4.03091	Sterimol/B3: 4.63433
Sterimol/B4: 6.30581	Sterimol/L: 15.536

Surface and Volume Properties
Accessible surface: 565.999	Positive charged surface: 330.405	Negative charged surface: 235.594	Volume: 300.75
Hydrophobic surface: 405.035	Hydrophilic surface: 160.964

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.