MMsINC Database Search


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MMsINC code: MMs00075610

Type: Neutral
Formula: C₁₈H₁₄N₂OS

SMILES:

s1c(nc(-c2c3c([nH]c2)cccc3)c1C)-c1ccc(O)cc1

InChI:

InChI=1/C18H14N2OS/c1-11-17(15-10-19-16-5-3-2-4-14(15)16)20-18(22-11)12-6-8-13(21)9-7-12/h2-10,19,21H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6263 kcal/mol

Physical Properties
Molecular Weight: 306.389 g/mol	logS: -5.57669	SlogP: 4.97242	Reactive groups: 0

Topological Properties
Globularity: 0.0467062	Sterimol/B1: 2.19578	Sterimol/B2: 2.50329	Sterimol/B3: 3.82724
Sterimol/B4: 8.55004	Sterimol/L: 15.525

Surface and Volume Properties
Accessible surface: 537.892	Positive charged surface: 285.341	Negative charged surface: 245.614	Volume: 291.375
Hydrophobic surface: 428.579	Hydrophilic surface: 109.313

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.