MMsINC Database Search


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MMsINC code: MMs01941869

Type: Neutral
Formula: C₁₆H₁₇NO₄S₂

SMILES:

s1cccc1S(=O)(=O)N1CCc2c(C1)cc1OCCCOc1c2

InChI:

InChI=1/C16H17NO4S2/c18-23(19,16-3-1-8-22-16)17-5-4-12-9-14-15(10-13(12)11-17)21-7-2-6-20-14/h1,3,8-10H,2,4-7,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.218 kcal/mol

Physical Properties
Molecular Weight: 351.447 g/mol	logS: -3.66659	SlogP: 2.92277	Reactive groups: 0

Topological Properties
Globularity: 0.0412561	Sterimol/B1: 2.62893	Sterimol/B2: 2.78789	Sterimol/B3: 4.28224
Sterimol/B4: 6.188	Sterimol/L: 17.127

Surface and Volume Properties
Accessible surface: 546.943	Positive charged surface: 327.871	Negative charged surface: 219.071	Volume: 301.5
Hydrophobic surface: 470.427	Hydrophilic surface: 76.516

Pharmacophoric Properties
Hydrogen bond donors: 0	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.