MMsINC Database Search


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MMsINC code: MMs02642256

Type: Neutral
Formula: C₁₇H₂₅NO₄S

SMILES:

S(=O)(=O)(CCC(=O)NC1CCCCCC1)c1ccc(OC)cc1

InChI:

InChI=1/C17H25NO4S/c1-22-15-8-10-16(11-9-15)23(20,21)13-12-17(19)18-14-6-4-2-3-5-7-14/h8-11,14H,2-7,12-13H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0573 kcal/mol

Physical Properties
Molecular Weight: 339.456 g/mol	logS: -3.6168	SlogP: 2.698	Reactive groups: 0

Topological Properties
Globularity: 0.0467375	Sterimol/B1: 2.29081	Sterimol/B2: 3.83743	Sterimol/B3: 4.07066
Sterimol/B4: 6.94247	Sterimol/L: 19.1693

Surface and Volume Properties
Accessible surface: 606.236	Positive charged surface: 413.003	Negative charged surface: 193.233	Volume: 322.375
Hydrophobic surface: 501.293	Hydrophilic surface: 104.943

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.