MMsINC Database Search


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MMsINC code: MMs02026305

Type: Neutral
Formula: C₁₂H₁₁NO₂S

SMILES:

S(=O)(=O)(N)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C12H11NO2S/c13-16(14,15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,(H2,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.7381 kcal/mol

Physical Properties
Molecular Weight: 233.291 g/mol	logS: -4.03787	SlogP: 2.001	Reactive groups: 0

Topological Properties
Globularity: 0.0304842	Sterimol/B1: 2.952	Sterimol/B2: 3.03835	Sterimol/B3: 3.62694
Sterimol/B4: 3.62751	Sterimol/L: 14.1935

Surface and Volume Properties
Accessible surface: 429.536	Positive charged surface: 190.595	Negative charged surface: 227.87	Volume: 210.25
Hydrophobic surface: 298.437	Hydrophilic surface: 131.099

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs02026306
IFLAB-ZINC04176772