MMsINC Database Search


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MMsINC code: MMs01728078

Type: Neutral
Formula: C₁₄H₁₁NOS

SMILES:

s1c2c(nc1-c1ccc(cc1O)C)cccc2

InChI:

InChI=1/C14H11NOS/c1-9-6-7-10(12(16)8-9)14-15-11-4-2-3-5-13(11)17-14/h2-8,16H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6537 kcal/mol

Physical Properties
Molecular Weight: 241.314 g/mol	logS: -4.86762	SlogP: 3.97732	Reactive groups: 0

Topological Properties
Globularity: 0.00556912	Sterimol/B1: 2.16919	Sterimol/B2: 2.51067	Sterimol/B3: 3.69336
Sterimol/B4: 4.51301	Sterimol/L: 14.9826

Surface and Volume Properties
Accessible surface: 452.933	Positive charged surface: 251.046	Negative charged surface: 201.887	Volume: 227.75
Hydrophobic surface: 392.262	Hydrophilic surface: 60.671

Pharmacophoric Properties
Hydrogen bond donors: 1	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.