MMsINC Database Search


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MMsINC code: MMs03912484

Type: Neutral
Formula: C₁₄H₁₁NOS

SMILES:

s1c2c(nc1OCc1ccccc1)cccc2

InChI:

InChI=1/C14H11NOS/c1-2-6-11(7-3-1)10-16-14-15-12-8-4-5-9-13(12)17-14/h1-9H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.5726 kcal/mol

Physical Properties
Molecular Weight: 241.314 g/mol	logS: -4.49001	SlogP: 4.1417	Reactive groups: 0

Topological Properties
Globularity: 0.0542212	Sterimol/B1: 3.60263	Sterimol/B2: 3.61701	Sterimol/B3: 3.62068
Sterimol/B4: 4.27647	Sterimol/L: 15.9994

Surface and Volume Properties
Accessible surface: 468.575	Positive charged surface: 241.596	Negative charged surface: 226.979	Volume: 232.375
Hydrophobic surface: 416.623	Hydrophilic surface: 51.952

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.