MMsINC Database Search


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MMsINC code: MMs01681108

Type: Neutral
Formula: C₁₃H₉NOS

SMILES:

s1c2c(cccc2)c(O)c1-c1ncccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.541 kcal/mol

Physical Properties
Molecular Weight: 227.287 g/mol	logS: -3.6292	SlogP: 3.6689	Reactive groups: 0

Topological Properties
Globularity: 0.00233075	Sterimol/B1: 2.12037	Sterimol/B2: 2.27995	Sterimol/B3: 3.14292
Sterimol/B4: 4.76745	Sterimol/L: 14.0351

Surface and Volume Properties
Accessible surface: 426.345	Positive charged surface: 232.043	Negative charged surface: 188.767	Volume: 210.5
Hydrophobic surface: 378.031	Hydrophilic surface: 48.314

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.