MMsINC Database Search


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MMsINC code: MMs00010992

Type: Neutral
Formula: C₁₂H₁₁NO₃S

SMILES:

S(O)(=O)(=O)c1ccc(Nc2ccccc2)cc1

InChI:

InChI=1/C12H11NO3S/c14-17(15,16)12-8-6-11(7-9-12)13-10-4-2-1-3-5-10/h1-9,13H,(H,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4895 kcal/mol

Physical Properties
Molecular Weight: 249.29 g/mol	logS: -3.05527	SlogP: 2.1112	Reactive groups: 0

Topological Properties
Globularity: 0.0507682	Sterimol/B1: 2.7909	Sterimol/B2: 2.89883	Sterimol/B3: 3.12516
Sterimol/B4: 5.28244	Sterimol/L: 14.1166

Surface and Volume Properties
Accessible surface: 439.381	Positive charged surface: 214.234	Negative charged surface: 225.148	Volume: 218.25
Hydrophobic surface: 300.423	Hydrophilic surface: 138.958

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00010993
ACROSORGANICS-ZINC01688381