MMsINC Database Search


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MMsINC code: MMs01065701

Type: Neutral
Formula: C₁₆H₂₁N₃O₂S

SMILES:

S(=O)(=O)(N1CC(CC(C1)C)C)c1ccc(-n2nccc2)cc1

InChI:

InChI=1/C16H21N3O2S/c1-13-10-14(2)12-18(11-13)22(20,21)16-6-4-15(5-7-16)19-9-3-8-17-19/h3-9,13-14H,10-12H2,1-2H3/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5471 kcal/mol

Physical Properties
Molecular Weight: 319.429 g/mol	logS: -2.61004	SlogP: 2.5389	Reactive groups: 0

Topological Properties
Globularity: 0.169703	Sterimol/B1: 2.44792	Sterimol/B2: 3.7211	Sterimol/B3: 5.49286
Sterimol/B4: 6.74383	Sterimol/L: 14.3082

Surface and Volume Properties
Accessible surface: 523.963	Positive charged surface: 327.341	Negative charged surface: 196.622	Volume: 302
Hydrophobic surface: 401.397	Hydrophilic surface: 122.566

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.