MMsINC Database Search


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MMsINC code: MMs00096703

Type: Neutral
Formula: C₁₄H₁₁NOS

SMILES:

s1c2c(nc1C(O)c1ccccc1)cccc2

InChI:

InChI=1/C14H11NOS/c16-13(10-6-2-1-3-7-10)14-15-11-8-4-5-9-12(11)17-14/h1-9,13,16H/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4923 kcal/mol

Physical Properties
Molecular Weight: 241.314 g/mol	logS: -3.44073	SlogP: 3.4735	Reactive groups: 0

Topological Properties
Globularity: 0.130938	Sterimol/B1: 2.26632	Sterimol/B2: 3.77098	Sterimol/B3: 3.99349
Sterimol/B4: 5.78254	Sterimol/L: 13.2557

Surface and Volume Properties
Accessible surface: 449.054	Positive charged surface: 227.8	Negative charged surface: 221.254	Volume: 227.125
Hydrophobic surface: 390.263	Hydrophilic surface: 58.791

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.