MMsINC Database Search


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MMsINC code: MMs00830844

Type: Neutral
Formula: C₁₇H₂₁NO₄S

SMILES:

S(=O)(=O)(N(CC)CC)c1ccc(Oc2ccccc2OC)cc1

InChI:

InChI=1/C17H21NO4S/c1-4-18(5-2)23(19,20)15-12-10-14(11-13-15)22-17-9-7-6-8-16(17)21-3/h6-13H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9142 kcal/mol

Physical Properties
Molecular Weight: 335.424 g/mol	logS: -3.78595	SlogP: 3.518	Reactive groups: 0

Topological Properties
Globularity: 0.0691199	Sterimol/B1: 2.39322	Sterimol/B2: 3.84085	Sterimol/B3: 4.06385
Sterimol/B4: 6.92347	Sterimol/L: 16.4816

Surface and Volume Properties
Accessible surface: 576.236	Positive charged surface: 369.934	Negative charged surface: 206.301	Volume: 316.75
Hydrophobic surface: 474.562	Hydrophilic surface: 101.674

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.