MMsINC Database Search


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MMsINC code: MMs00221086

Type: Neutral
Formula: C₁₇H₂₂N₂O₄S₂

SMILES:

S(=O)(=O)(N(Cc1ccccc1)CC)c1ccc(S(=O)(=O)N(C)C)cc1

InChI:

InChI=1/C17H22N2O4S2/c1-4-19(14-15-8-6-5-7-9-15)25(22,23)17-12-10-16(11-13-17)24(20,21)18(2)3/h5-13H,4,14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.4123 kcal/mol

Physical Properties
Molecular Weight: 382.505 g/mol	logS: -3.30711	SlogP: 2.4141	Reactive groups: 0

Topological Properties
Globularity: 0.0542358	Sterimol/B1: 2.5482	Sterimol/B2: 3.62176	Sterimol/B3: 4.79657
Sterimol/B4: 7.5443	Sterimol/L: 17.879

Surface and Volume Properties
Accessible surface: 600.363	Positive charged surface: 363.904	Negative charged surface: 236.459	Volume: 346.125
Hydrophobic surface: 471.828	Hydrophilic surface: 128.535

Pharmacophoric Properties
Hydrogen bond donors: 0	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.