MMsINC Database Search


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MMsINC code: MMs02216222

Type: Neutral
Formula: C₁₃H₉NO₂S

SMILES:

s1c2c(nc1-c1ccc(O)cc1O)cccc2

InChI:

InChI=1/C13H9NO2S/c15-8-5-6-9(11(16)7-8)13-14-10-3-1-2-4-12(10)17-13/h1-7,15-16H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4214 kcal/mol

Physical Properties
Molecular Weight: 243.286 g/mol	logS: -4.03175	SlogP: 3.3745	Reactive groups: 0

Topological Properties
Globularity: 0.00412811	Sterimol/B1: 2.21523	Sterimol/B2: 2.26793	Sterimol/B3: 3.03112
Sterimol/B4: 5.10036	Sterimol/L: 14.6266

Surface and Volume Properties
Accessible surface: 439.442	Positive charged surface: 240.947	Negative charged surface: 198.496	Volume: 216.625
Hydrophobic surface: 326.805	Hydrophilic surface: 112.637

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.