MMsINC Database Search


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MMsINC code: MMs00083187

Type: Neutral
Formula: C₁₄H₁₁NOS

SMILES:

s1c2cc(ccc2nc1-c1ccc(O)cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.113 kcal/mol

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

Topological Properties
Globularity: 0.00505613	Sterimol/B1: 2.11567	Sterimol/B2: 2.50749	Sterimol/B3: 3.27043
Sterimol/B4: 4.70985	Sterimol/L: 15.6789

Surface and Volume Properties
Accessible surface: 461.236	Positive charged surface: 249.585	Negative charged surface: 211.651	Volume: 228.125
Hydrophobic surface: 385.099	Hydrophilic surface: 76.137

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.