MMsINC Database Search


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MMsINC code: MMs01744579

Type: Neutral
Formula: C₁₃H₉NOS

SMILES:

s1c2c(nc1-c1cc(O)ccc1)cccc2

InChI:

InChI=1/C13H9NOS/c15-10-5-3-4-9(8-10)13-14-11-6-1-2-7-12(11)16-13/h1-8,15H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2677 kcal/mol

Physical Properties
Molecular Weight: 227.287 g/mol	logS: -4.3937	SlogP: 3.6689	Reactive groups: 0

Topological Properties
Globularity: 0.00197441	Sterimol/B1: 2.09811	Sterimol/B2: 2.32653	Sterimol/B3: 3.28662
Sterimol/B4: 4.76841	Sterimol/L: 13.994

Surface and Volume Properties
Accessible surface: 432.723	Positive charged surface: 224.061	Negative charged surface: 208.662	Volume: 211.375
Hydrophobic surface: 356.044	Hydrophilic surface: 76.679

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.