MMsINC Database Search


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MMsINC code: MMs02582043

Type: Neutral
Formula: C₁₆H₁₃NO₃S

SMILES:

S(=O)(=O)(Nc1ccccc1O)c1cc2c(cc1)cccc2

InChI:

InChI=1/C16H13NO3S/c18-16-8-4-3-7-15(16)17-21(19,20)14-10-9-12-5-1-2-6-13(12)11-14/h1-11,17-18H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2363 kcal/mol

Physical Properties
Molecular Weight: 299.35 g/mol	logS: -4.56265	SlogP: 3.3462	Reactive groups: 0

Topological Properties
Globularity: 0.199508	Sterimol/B1: 3.00373	Sterimol/B2: 3.71748	Sterimol/B3: 4.9529
Sterimol/B4: 6.30344	Sterimol/L: 12.9143

Surface and Volume Properties
Accessible surface: 491.009	Positive charged surface: 244.461	Negative charged surface: 238.157	Volume: 266.25
Hydrophobic surface: 369.744	Hydrophilic surface: 121.265

Pharmacophoric Properties
Hydrogen bond donors: 2	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.