MMsINC Database Search


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MMsINC code: MMs03448574

Type: Neutral
Formula: C₁₆H₁₈N₂O₃S

SMILES:

S(=O)(=O)(NC(=O)Nc1cc(ccc1C)C)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.11 kcal/mol

Physical Properties
Molecular Weight: 318.397 g/mol	logS: -4.58345	SlogP: 3.12226	Reactive groups: 0

Topological Properties
Globularity: 0.0733775	Sterimol/B1: 2.54927	Sterimol/B2: 3.69033	Sterimol/B3: 5.2324
Sterimol/B4: 7.53736	Sterimol/L: 14.7832

Surface and Volume Properties
Accessible surface: 557.692	Positive charged surface: 309.698	Negative charged surface: 247.994	Volume: 294.75
Hydrophobic surface: 446.799	Hydrophilic surface: 110.893

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.