MMsINC Database Search


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MMsINC code: MMs02525649

Type: Neutral
Formula: C₁₅H₁₈N₂O₄S₂

SMILES:

s1cccc1CNC(=O)CCNS(=O)(=O)c1ccc(OC)cc1

InChI:

InChI=1/C15H18N2O4S2/c1-21-12-4-6-14(7-5-12)23(19,20)17-9-8-15(18)16-11-13-3-2-10-22-13/h2-7,10,17H,8-9,11H2,1H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.2052 kcal/mol

Physical Properties
Molecular Weight: 354.451 g/mol	logS: -2.9023	SlogP: 2.0079	Reactive groups: 0

Topological Properties
Globularity: 0.0492143	Sterimol/B1: 2.25953	Sterimol/B2: 3.69485	Sterimol/B3: 3.88298
Sterimol/B4: 8.57991	Sterimol/L: 18.6907

Surface and Volume Properties
Accessible surface: 616.95	Positive charged surface: 354.867	Negative charged surface: 262.083	Volume: 310.75
Hydrophobic surface: 469.039	Hydrophilic surface: 147.911

Pharmacophoric Properties
Hydrogen bond donors: 2	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.