MMsINC Database Search


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MMsINC code: MMs00849400

Type: Neutral
Formula: C₁₆H₂₂N₂O₃S

SMILES:

S(=O)(=O)(NCCC=1CCCCC=1)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C16H22N2O3S/c1-13(19)18-15-7-9-16(10-8-15)22(20,21)17-12-11-14-5-3-2-4-6-14/h5,7-10,17H,2-4,6,11-12H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.9878 kcal/mol

Physical Properties
Molecular Weight: 322.429 g/mol	logS: -3.39966	SlogP: 2.8138	Reactive groups: 0

Topological Properties
Globularity: 0.0617363	Sterimol/B1: 2.62581	Sterimol/B2: 3.47714	Sterimol/B3: 3.87176
Sterimol/B4: 8.02762	Sterimol/L: 17.287

Surface and Volume Properties
Accessible surface: 579.436	Positive charged surface: 368.032	Negative charged surface: 211.404	Volume: 306.5
Hydrophobic surface: 433.182	Hydrophilic surface: 146.254

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.