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MMsINC code: MMs01014681

Type: Neutral
Formula: C₁₆H₁₃NO₂S

SMILES:

S(c1c2c([nH]c1C(O)=O)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C16H13NO2S/c1-10-6-8-11(9-7-10)20-15-12-4-2-3-5-13(12)17-14(15)16(18)19/h2-9,17H,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6846 kcal/mol

Physical Properties
Molecular Weight: 283.351 g/mol	logS: -5.11628	SlogP: 4.32572	Reactive groups: 0

Topological Properties
Globularity: 0.157663	Sterimol/B1: 2.50705	Sterimol/B2: 4.10808	Sterimol/B3: 5.64754
Sterimol/B4: 7.15306	Sterimol/L: 13.3244

Surface and Volume Properties
Accessible surface: 501.861	Positive charged surface: 265.839	Negative charged surface: 233.163	Volume: 264
Hydrophobic surface: 390.31	Hydrophilic surface: 111.551

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01014682
CHEMDIV-ZINC06751636