MMsINC Database Search


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MMsINC code: MMs00830398

Type: Neutral
Formula: C₁₈H₁₉N₃OS

SMILES:

s1c2n(nc(c2cc1C(=O)N1CCCCC1)C)-c1ccccc1

InChI:

InChI=1/C18H19N3OS/c1-13-15-12-16(17(22)20-10-6-3-7-11-20)23-18(15)21(19-13)14-8-4-2-5-9-14/h2,4-5,8-9,12H,3,6-7,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.687 kcal/mol

Physical Properties
Molecular Weight: 325.436 g/mol	logS: -5.06432	SlogP: 4.02152	Reactive groups: 0

Topological Properties
Globularity: 0.080982	Sterimol/B1: 2.03105	Sterimol/B2: 3.04707	Sterimol/B3: 4.218
Sterimol/B4: 9.25707	Sterimol/L: 15.6599

Surface and Volume Properties
Accessible surface: 574.162	Positive charged surface: 345.148	Negative charged surface: 224.241	Volume: 311.625
Hydrophobic surface: 526.844	Hydrophilic surface: 47.318

Pharmacophoric Properties
Hydrogen bond donors: 0	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.