MMsINC Database Search


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MMsINC code: MMs02191125

Type: Neutral
Formula: C₁₆H₁₃NO₂S

SMILES:

S(=O)(=O)(Nc1ccccc1)c1cc2c(cc1)cccc2

InChI:

InChI=1/C16H13NO2S/c18-20(19,17-15-8-2-1-3-9-15)16-11-10-13-6-4-5-7-14(13)12-16/h1-12,17H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1065 kcal/mol

Physical Properties
Molecular Weight: 283.351 g/mol	logS: -4.9246	SlogP: 3.6406	Reactive groups: 0

Topological Properties
Globularity: 0.179473	Sterimol/B1: 2.45568	Sterimol/B2: 3.53878	Sterimol/B3: 4.68623
Sterimol/B4: 7.14145	Sterimol/L: 12.8746

Surface and Volume Properties
Accessible surface: 492.522	Positive charged surface: 242.06	Negative charged surface: 239.717	Volume: 260.5
Hydrophobic surface: 411.369	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.