MMsINC Database Search


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MMsINC code: MMs00020870

Type: Neutral
Formula: C₇H₉NS

SMILES:

S(C)c1ccccc1N

InChI:

InChI=1/C7H9NS/c1-9-7-5-3-2-4-6(7)8/h2-5H,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.1557 kcal/mol

Physical Properties
Molecular Weight: 139.222 g/mol	logS: -2.12716	SlogP: 1.9907	Reactive groups: 0

Topological Properties
Globularity: 0.0192769	Sterimol/B1: 2.3732	Sterimol/B2: 2.37719	Sterimol/B3: 4.04099
Sterimol/B4: 4.60902	Sterimol/L: 10.0946

Surface and Volume Properties
Accessible surface: 315.924	Positive charged surface: 179.63	Negative charged surface: 136.294	Volume: 139.625
Hydrophobic surface: 228.12	Hydrophilic surface: 87.804

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