MMsINC Database Search


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MMsINC code: MMs00084134

Type: Neutral
Formula: C₁₃H₁₀N₂OS

SMILES:

s1c2c(nc1-c1cc(N)ccc1O)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8268 kcal/mol

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

Topological Properties
Globularity: 0.00192238	Sterimol/B1: 2.14789	Sterimol/B2: 2.25917	Sterimol/B3: 3.64841
Sterimol/B4: 4.74165	Sterimol/L: 14.0835

Surface and Volume Properties
Accessible surface: 446.076	Positive charged surface: 254.42	Negative charged surface: 191.656	Volume: 220.125
Hydrophobic surface: 325.032	Hydrophilic surface: 121.044

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.