MMsINC Database Search


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MMsINC code: MMs02069568

Type: Neutral
Formula: C₁₆H₁₈N₂O₃S

SMILES:

S(=O)(=O)(NCCC(=O)Nc1ccccc1C)c1ccccc1

InChI:

InChI=1/C16H18N2O3S/c1-13-7-5-6-10-15(13)18-16(19)11-12-17-22(20,21)14-8-3-2-4-9-14/h2-10,17H,11-12H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.1905 kcal/mol

Physical Properties
Molecular Weight: 318.397 g/mol	logS: -3.26168	SlogP: 2.30212	Reactive groups: 0

Topological Properties
Globularity: 0.0738364	Sterimol/B1: 2.57044	Sterimol/B2: 2.70588	Sterimol/B3: 5.766
Sterimol/B4: 6.23117	Sterimol/L: 16.0688

Surface and Volume Properties
Accessible surface: 569.336	Positive charged surface: 318.374	Negative charged surface: 250.963	Volume: 294.375
Hydrophobic surface: 454.33	Hydrophilic surface: 115.006

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.