MMsINC Database Search


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MMsINC code: MMs00243316

Type: Neutral
Formula: C₁₈H₂₁N₃O₂S

SMILES:

s1cccc1C(=O)Nc1cnc(NC(=O)C2CCCCC2)cc1C

InChI:

InChI=1/C18H21N3O2S/c1-12-10-16(21-17(22)13-6-3-2-4-7-13)19-11-14(12)20-18(23)15-8-5-9-24-15/h5,8-11,13H,2-4,6-7H2,1H3,(H,20,23)(H,19,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3049 kcal/mol

Physical Properties
Molecular Weight: 343.451 g/mol	logS: -4.43174	SlogP: 4.22262	Reactive groups: 0

Topological Properties
Globularity: 0.0216816	Sterimol/B1: 2.21137	Sterimol/B2: 3.07229	Sterimol/B3: 3.10115
Sterimol/B4: 7.32017	Sterimol/L: 19.9665

Surface and Volume Properties
Accessible surface: 610.45	Positive charged surface: 384.111	Negative charged surface: 226.339	Volume: 324.75
Hydrophobic surface: 525.639	Hydrophilic surface: 84.811

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.