MMsINC Database Search


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MMsINC code: MMs03873007

Type: Neutral
Formula: C₁₇H₂₁NO₄S

SMILES:

S(=O)(=O)(NCCc1cc(OC)c(OCC)cc1)c1ccccc1

InChI:

InChI=1/C17H21NO4S/c1-3-22-16-10-9-14(13-17(16)21-2)11-12-18-23(19,20)15-7-5-4-6-8-15/h4-10,13,18H,3,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.398 kcal/mol

Physical Properties
Molecular Weight: 335.424 g/mol	logS: -3.4802	SlogP: 2.61487	Reactive groups: 0

Topological Properties
Globularity: 0.129592	Sterimol/B1: 3.0238	Sterimol/B2: 4.87267	Sterimol/B3: 4.92746
Sterimol/B4: 5.92213	Sterimol/L: 16.7946

Surface and Volume Properties
Accessible surface: 608.52	Positive charged surface: 390.944	Negative charged surface: 217.576	Volume: 317.125
Hydrophobic surface: 487.539	Hydrophilic surface: 120.981

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.