MMsINC Database Search


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MMsINC code: MMs02098771

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2664 kcal/mol

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

Topological Properties
Globularity: 0.0787501	Sterimol/B1: 2.92451	Sterimol/B2: 3.38715	Sterimol/B3: 5.34851
Sterimol/B4: 5.53921	Sterimol/L: 18.0118

Surface and Volume Properties
Accessible surface: 557.017	Positive charged surface: 318.881	Negative charged surface: 238.136	Volume: 299.5
Hydrophobic surface: 391.693	Hydrophilic surface: 165.324

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.