MMsINC Database Search


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MMsINC code: MMs00902468

Type: Neutral
Formula: C₁₈H₂₄N₂O₇S₂

SMILES:

S(=O)(=O)(NCCOC)c1ccc(Oc2ccc(S(=O)(=O)NCCOC)cc2)cc1

InChI:

InChI=1/C18H24N2O7S2/c1-25-13-11-19-28(21,22)17-7-3-15(4-8-17)27-16-5-9-18(10-6-16)29(23,24)20-12-14-26-2/h3-10,19-20H,11-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.153 kcal/mol

Physical Properties
Molecular Weight: 444.529 g/mol	logS: -3.12883	SlogP: 1.3283	Reactive groups: 0

Topological Properties
Globularity: 0.0481109	Sterimol/B1: 2.30327	Sterimol/B2: 4.19287	Sterimol/B3: 4.80621
Sterimol/B4: 8.07907	Sterimol/L: 21.3448

Surface and Volume Properties
Accessible surface: 734.732	Positive charged surface: 491.123	Negative charged surface: 243.609	Volume: 384.375
Hydrophobic surface: 559.463	Hydrophilic surface: 175.269

Pharmacophoric Properties
Hydrogen bond donors: 2	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.