MMsINC Database Search


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MMsINC code: MMs03112791

Type: Neutral
Formula: C₁₆H₁₇N₃O₂S

SMILES:

S(=O)(=O)(N(Cc1cccnc1)CCC#N)c1ccc(cc1)C

InChI:

InChI=1/C16H17N3O2S/c1-14-5-7-16(8-6-14)22(20,21)19(11-3-9-17)13-15-4-2-10-18-12-15/h2,4-8,10,12H,3,11,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.1941 kcal/mol

Physical Properties
Molecular Weight: 315.397 g/mol	logS: -2.54141	SlogP: 2.761	Reactive groups: 0

Topological Properties
Globularity: 0.0769323	Sterimol/B1: 2.64113	Sterimol/B2: 3.55464	Sterimol/B3: 4.94951
Sterimol/B4: 7.53631	Sterimol/L: 15.8615

Surface and Volume Properties
Accessible surface: 539.304	Positive charged surface: 320.737	Negative charged surface: 218.567	Volume: 297.75
Hydrophobic surface: 390.972	Hydrophilic surface: 148.332

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.