MMsINC Database Search


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MMsINC code: MMs02258605

Type: Neutral
Formula: C₁₆H₂₀N₂O₄S₂

SMILES:

S(SCc1c([O-])c([nH+]cc1CO)C)Cc1c([O-])c([nH+]cc1CO)C

InChI:

InChI=1/C16H20N2O4S2/c1-9-15(21)13(11(5-19)3-17-9)7-23-24-8-14-12(6-20)4-18-10(2)16(14)22/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)=78.0856 kcal/mol

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

Topological Properties
Globularity: 0.0591733	Sterimol/B1: 2.47543	Sterimol/B2: 3.08956	Sterimol/B3: 3.61158
Sterimol/B4: 8.28155	Sterimol/L: 14.4666

Surface and Volume Properties
Accessible surface: 587.647	Positive charged surface: 418.328	Negative charged surface: 169.32	Volume: 328.375
Hydrophobic surface: 296.546	Hydrophilic surface: 291.101

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.