MMsINC Database Search


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MMsINC code: MMs02667950

Type: Neutral
Formula: C₁₅H₂₂N₂O₄S

SMILES:

S(=O)(=O)(N(CC(=O)NC1CCCC1)C)c1ccc(OC)cc1

InChI:

InChI=1/C15H22N2O4S/c1-17(11-15(18)16-12-5-3-4-6-12)22(19,20)14-9-7-13(21-2)8-10-14/h7-10,12H,3-6,11H2,1-2H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0561 kcal/mol

Physical Properties
Molecular Weight: 326.417 g/mol	logS: -2.47731	SlogP: 1.3745	Reactive groups: 0

Topological Properties
Globularity: 0.050419	Sterimol/B1: 2.13248	Sterimol/B2: 3.05331	Sterimol/B3: 4.37617
Sterimol/B4: 7.19553	Sterimol/L: 18.3008

Surface and Volume Properties
Accessible surface: 575.633	Positive charged surface: 408.715	Negative charged surface: 166.918	Volume: 303.625
Hydrophobic surface: 480.618	Hydrophilic surface: 95.015

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.