MMsINC Database Search


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MMsINC code: MMs00131583

Type: Neutral
Formula: C₁₆H₁₉N₃O₂S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1ccccc1)c1ccc(N)cc1

InChI:

InChI=1/C16H19N3O2S/c17-14-6-8-16(9-7-14)22(20,21)19-12-10-18(11-13-19)15-4-2-1-3-5-15/h1-9H,10-13,17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.04 kcal/mol

Physical Properties
Molecular Weight: 317.413 g/mol	logS: -2.88991	SlogP: 1.7797	Reactive groups: 0

Topological Properties
Globularity: 0.19019	Sterimol/B1: 2.98831	Sterimol/B2: 3.76489	Sterimol/B3: 3.87137
Sterimol/B4: 6.90859	Sterimol/L: 13.4763

Surface and Volume Properties
Accessible surface: 531.762	Positive charged surface: 326.786	Negative charged surface: 204.976	Volume: 293.75
Hydrophobic surface: 400.816	Hydrophilic surface: 130.946

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.