MMsINC Database Search


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MMsINC code: MMs01977231

Type: Neutral
Formula: C₁₅H₁₈N₂O₄S

SMILES:

S(=O)(=O)(CC(=O)N1CCOCC1)c1c2c(n(c1)C)cccc2

InChI:

InChI=1/C15H18N2O4S/c1-16-10-14(12-4-2-3-5-13(12)16)22(19,20)11-15(18)17-6-8-21-9-7-17/h2-5,10H,6-9,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5081 kcal/mol

Physical Properties
Molecular Weight: 322.385 g/mol	logS: -2.06754	SlogP: 1.17	Reactive groups: 0

Topological Properties
Globularity: 0.0985633	Sterimol/B1: 2.37514	Sterimol/B2: 3.374	Sterimol/B3: 5.51483
Sterimol/B4: 7.25352	Sterimol/L: 15.2067

Surface and Volume Properties
Accessible surface: 543.499	Positive charged surface: 361.655	Negative charged surface: 177.094	Volume: 289.875
Hydrophobic surface: 430.61	Hydrophilic surface: 112.889

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.