MMsINC Database Search


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MMsINC code: MMs00326060

Type: Neutral
Formula: C₁₁H₁₀N₂O₃S₂

SMILES:

s1cccc1C(=O)Nc1cc(S(=O)(=O)N)ccc1

InChI:

InChI=1/C11H10N2O3S2/c12-18(15,16)9-4-1-3-8(7-9)13-11(14)10-5-2-6-17-10/h1-7H,(H,13,14)(H2,12,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.2992 kcal/mol

Physical Properties
Molecular Weight: 282.344 g/mol	logS: -3.38815	SlogP: 1.6478	Reactive groups: 0

Topological Properties
Globularity: 0.0435222	Sterimol/B1: 2.55564	Sterimol/B2: 2.7002	Sterimol/B3: 3.55913
Sterimol/B4: 6.32072	Sterimol/L: 15.0597

Surface and Volume Properties
Accessible surface: 469.451	Positive charged surface: 206.601	Negative charged surface: 262.85	Volume: 230.125
Hydrophobic surface: 297.64	Hydrophilic surface: 171.811

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs00326061
ASINEX-ZINC04325114