MMsINC Database Search


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MMsINC code: MMs00444226

Type: Neutral
Formula: C₁₇H₂₀N₂O₄S₂

SMILES:

s1cc(S(=O)(=O)N(CC)CC)cc1C(=O)Nc1cc(ccc1)C(=O)C

InChI:

InChI=1/C17H20N2O4S2/c1-4-19(5-2)25(22,23)15-10-16(24-11-15)17(21)18-14-8-6-7-13(9-14)12(3)20/h6-11H,4-5H2,1-3H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2592 kcal/mol

Physical Properties
Molecular Weight: 380.489 g/mol	logS: -4.04179	SlogP: 3.2335	Reactive groups: 0

Topological Properties
Globularity: 0.0497506	Sterimol/B1: 2.22975	Sterimol/B2: 4.30752	Sterimol/B3: 5.8746
Sterimol/B4: 6.30745	Sterimol/L: 16.6984

Surface and Volume Properties
Accessible surface: 620.444	Positive charged surface: 324.497	Negative charged surface: 295.947	Volume: 340
Hydrophobic surface: 441.513	Hydrophilic surface: 178.931

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.