MMsINC Database Search


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MMsINC code: MMs00844873

Type: Neutral
Formula: C₁₃H₁₀N₂OS

SMILES:

s1c2cc(N)ccc2nc1-c1ccc(O)cc1

InChI:

InChI=1/C13H10N2OS/c14-9-3-6-11-12(7-9)17-13(15-11)8-1-4-10(16)5-2-8/h1-7,16H,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8176 kcal/mol

Physical Properties
Molecular Weight: 242.302 g/mol	logS: -4.11458	SlogP: 3.2511	Reactive groups: 0

Topological Properties
Globularity: 0.00164083	Sterimol/B1: 2.14337	Sterimol/B2: 2.22663	Sterimol/B3: 2.9799
Sterimol/B4: 4.97829	Sterimol/L: 15.5103

Surface and Volume Properties
Accessible surface: 448.237	Positive charged surface: 252.637	Negative charged surface: 195.6	Volume: 221.375
Hydrophobic surface: 310.395	Hydrophilic surface: 137.842

Pharmacophoric Properties
Hydrogen bond donors: 2	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.