MMsINC Database Search


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MMsINC code: MMs00867013

Type: Neutral
Formula: C₁₈H₁₃N₃OS

SMILES:

s1cccc1C(=O)Nc1ccccc1-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C18H13N3OS/c22-18(16-10-5-11-23-16)21-13-7-2-1-6-12(13)17-19-14-8-3-4-9-15(14)20-17/h1-11H,(H,19,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5211 kcal/mol

Physical Properties
Molecular Weight: 319.388 g/mol	logS: -6.2669	SlogP: 4.5437	Reactive groups: 0

Topological Properties
Globularity: 0.0164083	Sterimol/B1: 2.49511	Sterimol/B2: 2.62163	Sterimol/B3: 2.85443
Sterimol/B4: 10.5889	Sterimol/L: 14.0062

Surface and Volume Properties
Accessible surface: 539.173	Positive charged surface: 270.446	Negative charged surface: 268.727	Volume: 296.125
Hydrophobic surface: 478.034	Hydrophilic surface: 61.139

Pharmacophoric Properties
Hydrogen bond donors: 3	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.