MMsINC Database Search


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MMsINC code: MMs01644244

Type: Neutral
Formula: C₁₆H₁₄N₂O₄S₂

SMILES:

S(=O)(=O)(Nc1cc(S(=O)(=O)N)ccc1)c1cc2c(cc1)cccc2

InChI:

InChI=1/C16H14N2O4S2/c17-23(19,20)15-7-3-6-14(11-15)18-24(21,22)16-9-8-12-4-1-2-5-13(12)10-16/h1-11,18H,(H2,17,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.1843 kcal/mol

Physical Properties
Molecular Weight: 362.43 g/mol	logS: -5.15121	SlogP: 2.288	Reactive groups: 0

Topological Properties
Globularity: 0.181933	Sterimol/B1: 2.94099	Sterimol/B2: 3.64164	Sterimol/B3: 4.41537
Sterimol/B4: 7.17835	Sterimol/L: 14.3205

Surface and Volume Properties
Accessible surface: 561.708	Positive charged surface: 260.217	Negative charged surface: 290.42	Volume: 297.75
Hydrophobic surface: 350.649	Hydrophilic surface: 211.059

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

MMs01644245
ENAMINE-ZINC05883012