MMsINC Database Search


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MMsINC code: MMs00102687

Type: Neutral
Formula: C₁₇H₂₁NO₄S

SMILES:

S(=O)(=O)(NCc1ccccc1)c1cc(OCC)ccc1OCC

InChI:

InChI=1/C17H21NO4S/c1-3-21-15-10-11-16(22-4-2)17(12-15)23(19,20)18-13-14-8-6-5-7-9-14/h5-12,18H,3-4,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.2761 kcal/mol

Physical Properties
Molecular Weight: 335.424 g/mol	logS: -3.74594	SlogP: 3.2289	Reactive groups: 0

Topological Properties
Globularity: 0.0990475	Sterimol/B1: 2.49581	Sterimol/B2: 3.73256	Sterimol/B3: 5.28618
Sterimol/B4: 7.331	Sterimol/L: 17.2587

Surface and Volume Properties
Accessible surface: 591.127	Positive charged surface: 349.851	Negative charged surface: 241.276	Volume: 314.75
Hydrophobic surface: 458.644	Hydrophilic surface: 132.483

Pharmacophoric Properties
Hydrogen bond donors: 1	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.