MMsINC Database Search


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MMsINC code: MMs00249767

Type: Neutral
Formula: C₁₆H₁₈N₂O₄S

SMILES:

S(=O)(=O)(NCCc1ccncc1)c1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C16H18N2O4S/c1-2-22-16(19)14-3-5-15(6-4-14)23(20,21)18-12-9-13-7-10-17-11-8-13/h3-8,10-11,18H,2,9,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.2884 kcal/mol

Physical Properties
Molecular Weight: 334.396 g/mol	logS: -2.50303	SlogP: 1.77927	Reactive groups: 0

Topological Properties
Globularity: 0.0738338	Sterimol/B1: 2.82083	Sterimol/B2: 3.43652	Sterimol/B3: 4.24804
Sterimol/B4: 8.72138	Sterimol/L: 15.9057

Surface and Volume Properties
Accessible surface: 597.505	Positive charged surface: 377.445	Negative charged surface: 220.061	Volume: 304.125
Hydrophobic surface: 436.946	Hydrophilic surface: 160.559

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.