MMsINC Database Search


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MMsINC code: MMs00444555

Type: Neutral
Formula: C₁₆H₁₅N₃O₄S₂

SMILES:

s1cc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccccc1C#N

InChI:

InChI=1/C16H15N3O4S2/c17-10-12-3-1-2-4-14(12)18-16(20)15-9-13(11-24-15)25(21,22)19-5-7-23-8-6-19/h1-4,9,11H,5-8H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7073 kcal/mol

Physical Properties
Molecular Weight: 377.445 g/mol	logS: -3.71751	SlogP: 1.89298	Reactive groups: 0

Topological Properties
Globularity: 0.0529802	Sterimol/B1: 3.11394	Sterimol/B2: 3.35862	Sterimol/B3: 4.4415
Sterimol/B4: 6.079	Sterimol/L: 17.4401

Surface and Volume Properties
Accessible surface: 590.528	Positive charged surface: 321.442	Negative charged surface: 269.086	Volume: 320.125
Hydrophobic surface: 419.718	Hydrophilic surface: 170.81

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.