MMsINC Database Search


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MMsINC code: MMs01224484

Type: Neutral
Formula: C₁₆H₁₃NO₂S

SMILES:

s1cccc1C(=O)Nc1c2c(cccc2)c(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0046 kcal/mol

Physical Properties
Molecular Weight: 283.351 g/mol	logS: -5.0898	SlogP: 4.1622	Reactive groups: 0

Topological Properties
Globularity: 0.0115894	Sterimol/B1: 2.00341	Sterimol/B2: 2.59858	Sterimol/B3: 2.71713
Sterimol/B4: 8.27233	Sterimol/L: 15.2729

Surface and Volume Properties
Accessible surface: 504.97	Positive charged surface: 269.135	Negative charged surface: 224.744	Volume: 262.75
Hydrophobic surface: 467.76	Hydrophilic surface: 37.21

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.