MMsINC Database Search


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MMsINC code: MMs00444862

Type: Neutral
Formula: C₁₇H₂₂N₂O₄S₂

SMILES:

s1cc(S(=O)(=O)N(C)c2ccc(OC)cc2)cc1C(=O)NC(CC)C

InChI:

InChI=1/C17H22N2O4S2/c1-5-12(2)18-17(20)16-10-15(11-24-16)25(21,22)19(3)13-6-8-14(23-4)9-7-13/h6-12H,5H2,1-4H3,(H,18,20)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8621 kcal/mol

Physical Properties
Molecular Weight: 382.505 g/mol	logS: -3.98167	SlogP: 3.1101	Reactive groups: 0

Topological Properties
Globularity: 0.0721541	Sterimol/B1: 2.26962	Sterimol/B2: 4.69131	Sterimol/B3: 6.20031
Sterimol/B4: 6.82999	Sterimol/L: 16.5455

Surface and Volume Properties
Accessible surface: 631.37	Positive charged surface: 379.185	Negative charged surface: 252.184	Volume: 345.875
Hydrophobic surface: 488.068	Hydrophilic surface: 143.302

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.