MMsINC Database Search


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MMsINC code: MMs00114704

Type: Neutral
Formula: C₁₆H₁₈N₂O₃S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)CC)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C16H18N2O3S/c1-3-13-4-6-15(7-5-13)18-22(20,21)16-10-8-14(9-11-16)17-12(2)19/h4-11,18H,3H2,1-2H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9229 kcal/mol

Physical Properties
Molecular Weight: 318.397 g/mol	logS: -4.24531	SlogP: 3.00817	Reactive groups: 0

Topological Properties
Globularity: 0.100736	Sterimol/B1: 2.96247	Sterimol/B2: 3.67108	Sterimol/B3: 4.04623
Sterimol/B4: 8.25017	Sterimol/L: 15.6585

Surface and Volume Properties
Accessible surface: 553.712	Positive charged surface: 322.696	Negative charged surface: 231.016	Volume: 294
Hydrophobic surface: 396.826	Hydrophilic surface: 156.886

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.