MMsINC Database Search


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MMsINC code: MMs00221962

Type: Neutral
Formula: C₁₇H₂₀N₂O₄S₂

SMILES:

S(=O)(=O)(NC1CCc2c1cccc2)c1ccc(S(=O)(=O)N(C)C)cc1

InChI:

InChI=1/C17H20N2O4S2/c1-19(2)25(22,23)15-10-8-14(9-11-15)24(20,21)18-17-12-7-13-5-3-4-6-16(13)17/h3-6,8-11,17-18H,7,12H2,1-2H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.6701 kcal/mol

Physical Properties
Molecular Weight: 380.489 g/mol	logS: -3.28996	SlogP: 1.99817	Reactive groups: 0

Topological Properties
Globularity: 0.0963925	Sterimol/B1: 2.81026	Sterimol/B2: 3.08396	Sterimol/B3: 5.5097
Sterimol/B4: 6.55107	Sterimol/L: 17.5517

Surface and Volume Properties
Accessible surface: 599.654	Positive charged surface: 356.769	Negative charged surface: 242.886	Volume: 330.625
Hydrophobic surface: 474.786	Hydrophilic surface: 124.868

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.