MMsINC Database Search


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MMsINC code: MMs03369810

Type: Neutral
Formula: C₁₆H₁₅N₃O₃S

SMILES:

S(=O)(=O)(Nc1ccccc1)NC(=O)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C16H15N3O3S/c1-11-15(13-9-5-6-10-14(13)17-11)16(20)19-23(21,22)18-12-7-3-2-4-8-12/h2-10,17-18H,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.14126 kcal/mol

Physical Properties
Molecular Weight: 329.38 g/mol	logS: -3.87854	SlogP: 2.56302	Reactive groups: 0

Topological Properties
Globularity: 0.0573285	Sterimol/B1: 2.89714	Sterimol/B2: 3.07115	Sterimol/B3: 3.60985
Sterimol/B4: 8.54022	Sterimol/L: 13.7563

Surface and Volume Properties
Accessible surface: 527.569	Positive charged surface: 260.126	Negative charged surface: 262.477	Volume: 290.125
Hydrophobic surface: 376.309	Hydrophilic surface: 151.26

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.