MMsINC Database Search


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MMsINC code: MMs03306166

Type: Neutral
Formula: C₁₅H₁₄N₂O₃S₂

SMILES:

s1c2cc(OCC)ccc2nc1NS(=O)(=O)c1ccccc1

InChI:

InChI=1/C15H14N2O3S2/c1-2-20-11-8-9-13-14(10-11)21-15(16-13)17-22(18,19)12-6-4-3-5-7-12/h3-10H,2H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.0774 kcal/mol

Physical Properties
Molecular Weight: 334.42 g/mol	logS: -4.71116	SlogP: 3.4958	Reactive groups: 0

Topological Properties
Globularity: 0.053959	Sterimol/B1: 2.94412	Sterimol/B2: 4.41051	Sterimol/B3: 4.43607
Sterimol/B4: 5.62311	Sterimol/L: 15.9413

Surface and Volume Properties
Accessible surface: 541.627	Positive charged surface: 282.084	Negative charged surface: 259.543	Volume: 287.75
Hydrophobic surface: 407.776	Hydrophilic surface: 133.851

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.