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MMsINC code: MMs00694770

Type: Neutral
Formula: C₁₆H₂₀N₂O₄S₂

SMILES:

S(SCc1c[nH+]c(C)c([O-])c1CO)Cc1c[nH+]c(C)c([O-])c1CO

InChI:

InChI=1/C16H20N2O4S2/c1-9-15(21)13(5-19)11(3-17-9)7-23-24-8-12-4-18-10(2)16(22)14(12)6-20/h3-4,19-22H,5-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7298 kcal/mol

Physical Properties
Molecular Weight: 368.478 g/mol	logS: -2.62278	SlogP: 3.35104	Reactive groups: 1

Topological Properties
Globularity: 0.0517437	Sterimol/B1: 2.77933	Sterimol/B2: 3.91192	Sterimol/B3: 4.24954
Sterimol/B4: 6.8313	Sterimol/L: 17.0838

Surface and Volume Properties
Accessible surface: 598.392	Positive charged surface: 394.355	Negative charged surface: 204.038	Volume: 327.125
Hydrophobic surface: 298.302	Hydrophilic surface: 300.09

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 2
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.