MMsINC Database Search


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MMsINC code: MMs02524267

Type: Neutral
Formula: C₁₇H₂₂N₂O₄S₂

SMILES:

S(=O)(=O)(NC(CNS(=O)(=O)c1ccc(cc1)C)C)c1ccc(cc1)C

InChI:

InChI=1/C17H22N2O4S2/c1-13-4-8-16(9-5-13)24(20,21)18-12-15(3)19-25(22,23)17-10-6-14(2)7-11-17/h4-11,15,18-19H,12H2,1-3H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.8501 kcal/mol

Physical Properties
Molecular Weight: 382.505 g/mol	logS: -4.13023	SlogP: 1.94874	Reactive groups: 0

Topological Properties
Globularity: 0.10915	Sterimol/B1: 4.29892	Sterimol/B2: 4.43103	Sterimol/B3: 5.0826
Sterimol/B4: 6.39009	Sterimol/L: 16.8607

Surface and Volume Properties
Accessible surface: 621.34	Positive charged surface: 331.444	Negative charged surface: 289.897	Volume: 343.875
Hydrophobic surface: 465.749	Hydrophilic surface: 155.591

Pharmacophoric Properties
Hydrogen bond donors: 2	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.