MMsINC Database Search


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MMsINC code: MMs00515772

Type: Neutral
Formula: C₁₉H₂₄N₂O₄S

SMILES:

S(=O)(=O)(NCCc1ccc(OC)cc1)c1ccc(cc1)CCNC(=O)C

InChI:

InChI=1/C19H24N2O4S/c1-15(22)20-13-11-17-5-9-19(10-6-17)26(23,24)21-14-12-16-3-7-18(25-2)8-4-16/h3-10,21H,11-14H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.7155 kcal/mol

Physical Properties
Molecular Weight: 376.477 g/mol	logS: -3.31757	SlogP: 1.89474	Reactive groups: 0

Topological Properties
Globularity: 0.0431892	Sterimol/B1: 3.53107	Sterimol/B2: 3.6282	Sterimol/B3: 4.04841
Sterimol/B4: 8.79935	Sterimol/L: 19.2791

Surface and Volume Properties
Accessible surface: 678.85	Positive charged surface: 426.84	Negative charged surface: 252.01	Volume: 356.375
Hydrophobic surface: 530.082	Hydrophilic surface: 148.768

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