MMsINC Database Search


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MMsINC code: MMs00007889

Type: Neutral
Formula: C₆H₇NS

SMILES:

s1cnc(C)c1C=C

InChI:

InChI=1/C6H7NS/c1-3-6-5(2)7-4-8-6/h3-4H,1H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.3866 kcal/mol

Physical Properties
Molecular Weight: 125.195 g/mol	logS: -1.19061	SlogP: 2.09452	Reactive groups: 0

Topological Properties
Globularity: 0.0298801	Sterimol/B1: 1.97223	Sterimol/B2: 2.18533	Sterimol/B3: 2.51196
Sterimol/B4: 5.9901	Sterimol/L: 8.95956

Surface and Volume Properties
Accessible surface: 300.136	Positive charged surface: 162.899	Negative charged surface: 137.237	Volume: 124
Hydrophobic surface: 214.89	Hydrophilic surface: 85.246

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