MMsINC Database Search


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MMsINC code: MMs00836515

Type: Neutral
Formula: C₁₆H₁₈N₂O₃S

SMILES:

S(=O)(=O)(Nc1cccc(C)c1C)c1ccc(NC(=O)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6327 kcal/mol

Physical Properties
Molecular Weight: 318.397 g/mol	logS: -3.89056	SlogP: 3.06264	Reactive groups: 0

Topological Properties
Globularity: 0.174614	Sterimol/B1: 2.42593	Sterimol/B2: 3.26154	Sterimol/B3: 5.53511
Sterimol/B4: 8.14354	Sterimol/L: 15.0582

Surface and Volume Properties
Accessible surface: 541.993	Positive charged surface: 300.226	Negative charged surface: 241.768	Volume: 292.125
Hydrophobic surface: 414.78	Hydrophilic surface: 127.213

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.