MMsINC Database Search


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MMsINC code: MMs02723277

Type: Neutral
Formula: C₁₇H₂₀N₂O₅S

SMILES:

S(=O)(=O)(NCC(=O)NCc1ccc(OC)cc1)c1ccc(OC)cc1

InChI:

InChI=1/C17H20N2O5S/c1-23-14-5-3-13(4-6-14)11-18-17(20)12-19-25(21,22)16-9-7-15(24-2)8-10-16/h3-10,19H,11-12H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4265 kcal/mol

Physical Properties
Molecular Weight: 364.422 g/mol	logS: -3.26409	SlogP: 1.5649	Reactive groups: 0

Topological Properties
Globularity: 0.0505836	Sterimol/B1: 3.40035	Sterimol/B2: 3.42692	Sterimol/B3: 3.99918
Sterimol/B4: 8.0453	Sterimol/L: 17.1503

Surface and Volume Properties
Accessible surface: 639.019	Positive charged surface: 416.009	Negative charged surface: 223.011	Volume: 328.25
Hydrophobic surface: 477.307	Hydrophilic surface: 161.712

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.