MMsINC Database Search


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MMsINC code: MMs00986730

Type: Neutral
Formula: C₁₇H₂₁N₃O₃S

SMILES:

S(=O)(=O)(N(CC(=O)N1CCCCC1)C)c1c2ncccc2ccc1

InChI:

InChI=1/C17H21N3O3S/c1-19(13-16(21)20-11-3-2-4-12-20)24(22,23)15-9-5-7-14-8-6-10-18-17(14)15/h5-10H,2-4,11-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1304 kcal/mol

Physical Properties
Molecular Weight: 347.439 g/mol	logS: -2.70771	SlogP: 1.8678	Reactive groups: 0

Topological Properties
Globularity: 0.0720691	Sterimol/B1: 2.07499	Sterimol/B2: 3.61553	Sterimol/B3: 4.29513
Sterimol/B4: 7.84465	Sterimol/L: 15.8231

Surface and Volume Properties
Accessible surface: 565.432	Positive charged surface: 382.583	Negative charged surface: 177.708	Volume: 320.25
Hydrophobic surface: 486.377	Hydrophilic surface: 79.055

Pharmacophoric Properties
Hydrogen bond donors: 0	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.