MMsINC Database Search


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MMsINC code: MMs01962754

Type: Neutral
Formula: C₁₇H₁₇N₃OS

SMILES:

s1c2c(nc1-c1ncccc1C(=O)NC(CC)C)cccc2

InChI:

InChI=1/C17H17N3OS/c1-3-11(2)19-16(21)12-7-6-10-18-15(12)17-20-13-8-4-5-9-14(13)22-17/h4-11H,3H2,1-2H3,(H,19,21)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5043 kcal/mol

Physical Properties
Molecular Weight: 311.409 g/mol	logS: -4.46863	SlogP: 3.8866	Reactive groups: 0

Topological Properties
Globularity: 0.0305581	Sterimol/B1: 3.15787	Sterimol/B2: 3.2968	Sterimol/B3: 3.91615
Sterimol/B4: 8.0855	Sterimol/L: 15.5362

Surface and Volume Properties
Accessible surface: 534.163	Positive charged surface: 339.924	Negative charged surface: 194.239	Volume: 295.75
Hydrophobic surface: 418.725	Hydrophilic surface: 115.438

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.