MMsINC Database Search


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MMsINC code: MMs02776027

Type: Neutral
Formula: C₁₉H₂₄N₂O₃S

SMILES:

S(=O)(=O)(NC(CC)C)c1ccc(NC(=O)CCc2ccccc2)cc1

InChI:

InChI=1/C19H24N2O3S/c1-3-15(2)21-25(23,24)18-12-10-17(11-13-18)20-19(22)14-9-16-7-5-4-6-8-16/h4-8,10-13,15,21H,3,9,14H2,1-2H3,(H,20,22)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.7997 kcal/mol

Physical Properties
Molecular Weight: 360.478 g/mol	logS: -3.99243	SlogP: 3.33467	Reactive groups: 0

Topological Properties
Globularity: 0.0458372	Sterimol/B1: 2.57496	Sterimol/B2: 3.64581	Sterimol/B3: 4.41335
Sterimol/B4: 6.71231	Sterimol/L: 20.0887

Surface and Volume Properties
Accessible surface: 633.569	Positive charged surface: 380.984	Negative charged surface: 252.585	Volume: 348.75
Hydrophobic surface: 477.772	Hydrophilic surface: 155.797

Pharmacophoric Properties
Hydrogen bond donors: 2	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.