MMsINC Database Search


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MMsINC code: MMs01979564

Type: Neutral
Formula: C₁₇H₁₈N₂O₆S₂

SMILES:

S(=O)(=O)(NCC)c1cc2c(-c3c(OC2=O)cc(S(=O)(=O)NCC)cc3)cc1

InChI:

InChI=1/C17H18N2O6S2/c1-3-18-26(21,22)11-5-7-13-14-8-6-12(27(23,24)19-4-2)10-16(14)25-17(20)15(13)9-11/h5-10,18-19H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.3481 kcal/mol

Physical Properties
Molecular Weight: 410.471 g/mol	logS: -5.02194	SlogP: 1.4826	Reactive groups: 0

Topological Properties
Globularity: 0.062345	Sterimol/B1: 2.80483	Sterimol/B2: 3.77312	Sterimol/B3: 5.09328
Sterimol/B4: 5.65807	Sterimol/L: 18.9551

Surface and Volume Properties
Accessible surface: 619.094	Positive charged surface: 324.77	Negative charged surface: 283.911	Volume: 340.375
Hydrophobic surface: 350.376	Hydrophilic surface: 268.718

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.