MMsINC Database Search


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MMsINC code: MMs02522096

Type: Neutral
Formula: C₁₇H₁₈N₂O₄S

SMILES:

S(=O)(=O)(N(C)c1ccc(cc1)C(=O)Nc1cc(ccc1)C(=O)C)C

InChI:

InChI=1/C17H18N2O4S/c1-12(20)14-5-4-6-15(11-14)18-17(21)13-7-9-16(10-8-13)19(2)24(3,22)23/h4-11H,1-3H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5285 kcal/mol

Physical Properties
Molecular Weight: 346.407 g/mol	logS: -3.5807	SlogP: 2.5373	Reactive groups: 0

Topological Properties
Globularity: 0.0205307	Sterimol/B1: 2.62138	Sterimol/B2: 2.99934	Sterimol/B3: 3.4742
Sterimol/B4: 6.35042	Sterimol/L: 17.6129

Surface and Volume Properties
Accessible surface: 584.068	Positive charged surface: 318.482	Negative charged surface: 265.586	Volume: 315.875
Hydrophobic surface: 442.31	Hydrophilic surface: 141.758

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.