MMsINC Database Search


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MMsINC code: MMs00589334

Type: Neutral
Formula: C₁₈H₁₃N₃OS

SMILES:

s1cccc1C(=O)Nc1cc(ccc1)-c1[nH]c2c(n1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8344 kcal/mol

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

Topological Properties
Globularity: 0.00924736	Sterimol/B1: 2.73746	Sterimol/B2: 2.96562	Sterimol/B3: 3.57427
Sterimol/B4: 7.70522	Sterimol/L: 17.7805

Surface and Volume Properties
Accessible surface: 557.42	Positive charged surface: 278.809	Negative charged surface: 278.612	Volume: 294.75
Hydrophobic surface: 481.986	Hydrophilic surface: 75.434

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.