MMsINC Database Search


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MMsINC code: MMs00444244

Type: Neutral
Formula: C₁₇H₂₂N₂O₄S₂

SMILES:

s1cc(S(=O)(=O)N(CC)CC)cc1C(=O)Nc1ccc(OCC)cc1

InChI:

InChI=1/C17H22N2O4S2/c1-4-19(5-2)25(21,22)15-11-16(24-12-15)17(20)18-13-7-9-14(10-8-13)23-6-3/h7-12H,4-6H2,1-3H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2176 kcal/mol

Physical Properties
Molecular Weight: 382.505 g/mol	logS: -4.10711	SlogP: 3.4296	Reactive groups: 0

Topological Properties
Globularity: 0.0493308	Sterimol/B1: 2.2317	Sterimol/B2: 3.03253	Sterimol/B3: 5.48139
Sterimol/B4: 6.53947	Sterimol/L: 19.6325

Surface and Volume Properties
Accessible surface: 637.799	Positive charged surface: 362.433	Negative charged surface: 275.366	Volume: 346
Hydrophobic surface: 471.492	Hydrophilic surface: 166.307

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.