MMsINC Database Search


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MMsINC code: MMs00960859

Type: Neutral
Formula: C₂₀H₂₄N₂O₃S

SMILES:

S(=O)(=O)(Nc1c(cccc1CC)CC)c1cc2CCN(c2cc1)C(=O)C

InChI:

InChI=1/C20H24N2O3S/c1-4-15-7-6-8-16(5-2)20(15)21-26(24,25)18-9-10-19-17(13-18)11-12-22(19)14(3)23/h6-10,13,21H,4-5,11-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.026 kcal/mol

Physical Properties
Molecular Weight: 372.489 g/mol	logS: -4.68543	SlogP: 3.52111	Reactive groups: 0

Topological Properties
Globularity: 0.104301	Sterimol/B1: 2.94246	Sterimol/B2: 3.49371	Sterimol/B3: 5.45496
Sterimol/B4: 6.56065	Sterimol/L: 16.7253

Surface and Volume Properties
Accessible surface: 584.063	Positive charged surface: 364.949	Negative charged surface: 219.114	Volume: 351.125
Hydrophobic surface: 464.493	Hydrophilic surface: 119.57

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.