MMsINC Database Search


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MMsINC code: MMs01604897

Type: Neutral
Formula: C₁₆H₂₁N₃OS

SMILES:

S(CC(=O)NC(CC)C)c1ncc(n1C)-c1ccccc1

InChI:

InChI=1/C16H21N3OS/c1-4-12(2)18-15(20)11-21-16-17-10-14(19(16)3)13-8-6-5-7-9-13/h5-10,12H,4,11H2,1-3H3,(H,18,20)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.902 kcal/mol

Physical Properties
Molecular Weight: 303.43 g/mol	logS: -4.93019	SlogP: 3.4531	Reactive groups: 0

Topological Properties
Globularity: 0.0365037	Sterimol/B1: 2.14481	Sterimol/B2: 2.903	Sterimol/B3: 5.32236
Sterimol/B4: 5.46215	Sterimol/L: 18.9503

Surface and Volume Properties
Accessible surface: 579.635	Positive charged surface: 388.327	Negative charged surface: 191.308	Volume: 305.5
Hydrophobic surface: 444.169	Hydrophilic surface: 135.466

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.