MMsINC Database Search


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MMsINC code: MMs03192415

Type: Neutral
Formula: C₁₆H₁₈N₂O₄S

SMILES:

S(=O)(=O)(CCCOC(=O)Nc1ccncc1)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1237 kcal/mol

Physical Properties
Molecular Weight: 334.396 g/mol	logS: -3.01637	SlogP: 2.80252	Reactive groups: 0

Topological Properties
Globularity: 0.0320952	Sterimol/B1: 3.12476	Sterimol/B2: 3.17455	Sterimol/B3: 4.34328
Sterimol/B4: 6.05118	Sterimol/L: 20.6614

Surface and Volume Properties
Accessible surface: 603.836	Positive charged surface: 383.342	Negative charged surface: 220.493	Volume: 302.375
Hydrophobic surface: 471.307	Hydrophilic surface: 132.529

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.