MMsINC Database Search


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MMsINC code: MMs03818845

Type: Neutral
Formula: C₁₅H₁₆N₂O₄S

SMILES:

S(=O)(=O)(NC(OCCc1ncccc1)=O)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-4.03079 kcal/mol

Physical Properties
Molecular Weight: 320.369 g/mol	logS: -3.08495	SlogP: 2.04759	Reactive groups: 0

Topological Properties
Globularity: 0.0481146	Sterimol/B1: 2.29376	Sterimol/B2: 3.0728	Sterimol/B3: 4.29348
Sterimol/B4: 8.10539	Sterimol/L: 16.6675

Surface and Volume Properties
Accessible surface: 572.579	Positive charged surface: 336.59	Negative charged surface: 235.989	Volume: 285.5
Hydrophobic surface: 448.691	Hydrophilic surface: 123.888

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.