MMsINC Database Search


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MMsINC code: MMs03473979

Type: Neutral
Formula: C₂₀H₂₃N₃O₂S

SMILES:

S(=O)(=O)(Nc1cc(ccc1)-c1nn(cc1)C)c1ccc(cc1)CCCC

InChI:

InChI=1/C20H23N3O2S/c1-3-4-6-16-9-11-19(12-10-16)26(24,25)22-18-8-5-7-17(15-18)20-13-14-23(2)21-20/h5,7-15,22H,3-4,6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8338 kcal/mol

Physical Properties
Molecular Weight: 369.489 g/mol	logS: -5.79153	SlogP: 4.58967	Reactive groups: 0

Topological Properties
Globularity: 0.112874	Sterimol/B1: 3.78926	Sterimol/B2: 4.4632	Sterimol/B3: 5.06348
Sterimol/B4: 7.62851	Sterimol/L: 17.3228

Surface and Volume Properties
Accessible surface: 660.685	Positive charged surface: 411.453	Negative charged surface: 249.233	Volume: 356.75
Hydrophobic surface: 515.366	Hydrophilic surface: 145.319

Pharmacophoric Properties
Hydrogen bond donors: 1	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.