MMsINC Database Search


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MMsINC code: MMs01065697

Type: Neutral
Formula: C₁₆H₂₁N₃O₂S

SMILES:

S(=O)(=O)(NC1CCC(CC1)C)c1ccc(-n2nccc2)cc1

InChI:

InChI=1/C16H21N3O2S/c1-13-3-5-14(6-4-13)18-22(20,21)16-9-7-15(8-10-16)19-12-2-11-17-19/h2,7-14,18H,3-6H2,1H3/t13-,14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.5374 kcal/mol

Physical Properties
Molecular Weight: 319.429 g/mol	logS: -3.36313	SlogP: 2.7293	Reactive groups: 0

Topological Properties
Globularity: 0.0913089	Sterimol/B1: 2.07384	Sterimol/B2: 3.53202	Sterimol/B3: 3.84606
Sterimol/B4: 8.4273	Sterimol/L: 15.962

Surface and Volume Properties
Accessible surface: 550.001	Positive charged surface: 337.521	Negative charged surface: 212.48	Volume: 302.625
Hydrophobic surface: 421.685	Hydrophilic surface: 128.316

Pharmacophoric Properties
Hydrogen bond donors: 1	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.