MMsINC Database Search


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MMsINC code: MMs00562662

Type: Neutral
Formula: C₁₇H₂₀N₂O₄S₂

SMILES:

S(=O)(=O)(N1CCc2c1cccc2)c1ccc(C)c(NS(=O)(=O)C)c1C

InChI:

InChI=1/C17H20N2O4S2/c1-12-8-9-16(13(2)17(12)18-24(3,20)21)25(22,23)19-11-10-14-6-4-5-7-15(14)19/h4-9,18H,10-11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5278 kcal/mol

Physical Properties
Molecular Weight: 380.489 g/mol	logS: -3.46509	SlogP: 2.42631	Reactive groups: 0

Topological Properties
Globularity: 0.280667	Sterimol/B1: 3.28457	Sterimol/B2: 4.55143	Sterimol/B3: 5.4701
Sterimol/B4: 6.41799	Sterimol/L: 12.81

Surface and Volume Properties
Accessible surface: 557.111	Positive charged surface: 300.588	Negative charged surface: 256.523	Volume: 327.75
Hydrophobic surface: 434.539	Hydrophilic surface: 122.572

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.