MMsINC Database Search


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MMsINC code: MMs02345928

Type: Neutral
Formula: C₁₈H₂₀N₂O₄S₃

SMILES:

S(=O)(=O)(c1cc(NC(=S)OCC)ccc1)c1cc(NC(=S)OCC)ccc1

InChI:

InChI=1/C18H20N2O4S3/c1-3-23-17(25)19-13-7-5-9-15(11-13)27(21,22)16-10-6-8-14(12-16)20-18(26)24-4-2/h5-12H,3-4H2,1-2H3,(H,19,25)(H,20,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.05 kcal/mol

Physical Properties
Molecular Weight: 424.566 g/mol	logS: -7.03159	SlogP: 3.986	Reactive groups: 0

Topological Properties
Globularity: 0.0764261	Sterimol/B1: 2.75218	Sterimol/B2: 3.47914	Sterimol/B3: 6.178
Sterimol/B4: 6.25263	Sterimol/L: 21.6145

Surface and Volume Properties
Accessible surface: 695.147	Positive charged surface: 387.924	Negative charged surface: 307.223	Volume: 368.875
Hydrophobic surface: 420.552	Hydrophilic surface: 274.595

Pharmacophoric Properties
Hydrogen bond donors: 2	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.