MMsINC Database Search


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MMsINC code: MMs02778161

Type: Neutral
Formula: C₁₉H₂₄N₂O₄S

SMILES:

S(=O)(=O)(NC(C)C)c1ccc(OCC(=O)NC(C)c2ccccc2)cc1

InChI:

InChI=1/C19H24N2O4S/c1-14(2)21-26(23,24)18-11-9-17(10-12-18)25-13-19(22)20-15(3)16-7-5-4-6-8-16/h4-12,14-15,21H,13H2,1-3H3,(H,20,22)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6046 kcal/mol

Physical Properties
Molecular Weight: 376.477 g/mol	logS: -4.19534	SlogP: 2.725	Reactive groups: 0

Topological Properties
Globularity: 0.0553627	Sterimol/B1: 2.76766	Sterimol/B2: 3.57566	Sterimol/B3: 5.10806
Sterimol/B4: 6.87894	Sterimol/L: 19.6574

Surface and Volume Properties
Accessible surface: 659.205	Positive charged surface: 380.617	Negative charged surface: 278.588	Volume: 355
Hydrophobic surface: 475.515	Hydrophilic surface: 183.69

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.