MMsINC Database Search


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MMsINC code: MMs03343536

Type: Neutral
Formula: C₁₇H₂₀N₂O₆S₂

SMILES:

S(=O)(=O)(N(C)C)c1ccc(S(=O)(=O)NCCc2cc3OCOc3cc2)cc1

InChI:

InChI=1/C17H20N2O6S2/c1-19(2)27(22,23)15-6-4-14(5-7-15)26(20,21)18-10-9-13-3-8-16-17(11-13)25-12-24-16/h3-8,11,18H,9-10,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.995 kcal/mol

Physical Properties
Molecular Weight: 412.487 g/mol	logS: -2.92089	SlogP: 1.18657	Reactive groups: 0

Topological Properties
Globularity: 0.0689665	Sterimol/B1: 2.32272	Sterimol/B2: 3.92481	Sterimol/B3: 5.36548
Sterimol/B4: 7.98823	Sterimol/L: 17.5697

Surface and Volume Properties
Accessible surface: 642.043	Positive charged surface: 393.195	Negative charged surface: 248.848	Volume: 349.125
Hydrophobic surface: 450.13	Hydrophilic surface: 191.913

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.