MMsINC Database Search


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MMsINC code: MMs01492003

Type: Neutral
Formula: C₁₇H₂₀N₂O₅S

SMILES:

S(=O)(=O)(N\N=C\c1cc(OC)cc(OC)c1)c1ccc(OCC)cc1

InChI:

InChI=1/C17H20N2O5S/c1-4-24-14-5-7-17(8-6-14)25(20,21)19-18-12-13-9-15(22-2)11-16(10-13)23-3/h5-12,19H,4H2,1-3H3/b18-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.865 kcal/mol

Physical Properties
Molecular Weight: 364.422 g/mol	logS: -3.99099	SlogP: 2.4149	Reactive groups: 0

Topological Properties
Globularity: 0.0749257	Sterimol/B1: 2.43484	Sterimol/B2: 2.53106	Sterimol/B3: 5.20098
Sterimol/B4: 9.94488	Sterimol/L: 17.0885

Surface and Volume Properties
Accessible surface: 642.03	Positive charged surface: 430.057	Negative charged surface: 211.973	Volume: 330.375
Hydrophobic surface: 479.316	Hydrophilic surface: 162.714

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.