MMsINC Database Search


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MMsINC code: MMs02994668

Type: Neutral
Formula: C₁₂H₁₁NOS

SMILES:

S(c1ncccc1CO)c1ccccc1

InChI:

InChI=1/C12H11NOS/c14-9-10-5-4-8-13-12(10)15-11-6-2-1-3-7-11/h1-8,14H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.5542 kcal/mol

Physical Properties
Molecular Weight: 217.292 g/mol	logS: -3.05428	SlogP: 2.9915	Reactive groups: 0

Topological Properties
Globularity: 0.105026	Sterimol/B1: 3.60558	Sterimol/B2: 3.73373	Sterimol/B3: 3.77883
Sterimol/B4: 4.6111	Sterimol/L: 12.9843

Surface and Volume Properties
Accessible surface: 431.582	Positive charged surface: 273.139	Negative charged surface: 158.443	Volume: 208.75
Hydrophobic surface: 343.837	Hydrophilic surface: 87.745

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.