MMsINC Database Search


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MMsINC code: MMs00061907

Type: Neutral
Formula: C₁₆H₁₄N₂O₂S

SMILES:

S(=O)(=O)(Nc1nccc(c1)C)c1cc2c(cc1)cccc2

InChI:

InChI=1/C16H14N2O2S/c1-12-8-9-17-16(10-12)18-21(19,20)15-7-6-13-4-2-3-5-14(13)11-15/h2-11H,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.8089 kcal/mol

Physical Properties
Molecular Weight: 298.366 g/mol	logS: -4.45164	SlogP: 3.34402	Reactive groups: 0

Topological Properties
Globularity: 0.123456	Sterimol/B1: 2.3595	Sterimol/B2: 3.5747	Sterimol/B3: 5.57011
Sterimol/B4: 6.85477	Sterimol/L: 14.2183

Surface and Volume Properties
Accessible surface: 505.154	Positive charged surface: 267.176	Negative charged surface: 227.889	Volume: 271.5
Hydrophobic surface: 413.846	Hydrophilic surface: 91.308

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.