MMsINC Database Search


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MMsINC code: MMs02068180

Type: Neutral
Formula: C₁₆H₁₈N₂O₃S

SMILES:

S(=O)(=O)(NCc1ccccc1)CCNC(=O)c1ccccc1

InChI:

InChI=1/C16H18N2O3S/c19-16(15-9-5-2-6-10-15)17-11-12-22(20,21)18-13-14-7-3-1-4-8-14/h1-10,18H,11-13H2,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.789 kcal/mol

Physical Properties
Molecular Weight: 318.397 g/mol	logS: -3.10737	SlogP: 1.8024	Reactive groups: 0

Topological Properties
Globularity: 0.0207316	Sterimol/B1: 2.94101	Sterimol/B2: 3.49469	Sterimol/B3: 3.55212
Sterimol/B4: 5.67586	Sterimol/L: 19.3028

Surface and Volume Properties
Accessible surface: 588.432	Positive charged surface: 317.266	Negative charged surface: 271.167	Volume: 298
Hydrophobic surface: 457.972	Hydrophilic surface: 130.46

Pharmacophoric Properties
Hydrogen bond donors: 2	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.