MMsINC Database Search


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MMsINC code: MMs03074641

Type: Neutral
Formula: C₂₀H₂₄N₂O₃S

SMILES:

S(=O)(=O)(NC(CCc1c2c(n(c1)C)cccc2)C)c1ccc(OC)cc1

InChI:

InChI=1/C20H24N2O3S/c1-15(21-26(23,24)18-12-10-17(25-3)11-13-18)8-9-16-14-22(2)20-7-5-4-6-19(16)20/h4-7,10-15,21H,8-9H2,1-3H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.2374 kcal/mol

Physical Properties
Molecular Weight: 372.489 g/mol	logS: -3.8155	SlogP: 3.84567	Reactive groups: 0

Topological Properties
Globularity: 0.195628	Sterimol/B1: 2.20455	Sterimol/B2: 2.49838	Sterimol/B3: 6.59013
Sterimol/B4: 9.58073	Sterimol/L: 15.1531

Surface and Volume Properties
Accessible surface: 632.432	Positive charged surface: 402.945	Negative charged surface: 225.093	Volume: 358.5
Hydrophobic surface: 516.794	Hydrophilic surface: 115.638

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.