MMsINC Database Search


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MMsINC code: MMs01604902

Type: Neutral
Formula: C₁₇H₂₃N₃OS

SMILES:

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

InChI:

InChI=1/C17H23N3OS/c1-4-14(5-2)19-16(21)12-22-17-18-11-15(20(17)3)13-9-7-6-8-10-13/h6-11,14H,4-5,12H2,1-3H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2332 kcal/mol

Physical Properties
Molecular Weight: 317.457 g/mol	logS: -5.13196	SlogP: 3.8432	Reactive groups: 0

Topological Properties
Globularity: 0.0430026	Sterimol/B1: 2.10936	Sterimol/B2: 2.34104	Sterimol/B3: 5.01086
Sterimol/B4: 6.39461	Sterimol/L: 18.9395

Surface and Volume Properties
Accessible surface: 601.36	Positive charged surface: 411.182	Negative charged surface: 190.178	Volume: 318.875
Hydrophobic surface: 482.44	Hydrophilic surface: 118.92

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.