MMsINC Database Search


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MMsINC code: MMs01227293

Type: Neutral
Formula: C₁₂H₁₁NO₂S

SMILES:

S(=O)(=O)(Nc1ccccc1)c1ccccc1

InChI:

InChI=1/C12H11NO2S/c14-16(15,12-9-5-2-6-10-12)13-11-7-3-1-4-8-11/h1-10,13H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.8577 kcal/mol

Physical Properties
Molecular Weight: 233.291 g/mol	logS: -3.04672	SlogP: 2.4874	Reactive groups: 0

Topological Properties
Globularity: 0.262592	Sterimol/B1: 2.90131	Sterimol/B2: 3.61041	Sterimol/B3: 4.27008
Sterimol/B4: 6.16638	Sterimol/L: 11.0771

Surface and Volume Properties
Accessible surface: 424.234	Positive charged surface: 215.504	Negative charged surface: 208.73	Volume: 213.5
Hydrophobic surface: 343.081	Hydrophilic surface: 81.153

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: no related molecules available.