MMsINC Database Search


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MMsINC code: MMs00008862

Type: Neutral
Formula: C₈H₇NS

SMILES:

S(Cc1ccccc1)C#N

InChI:

InChI=1/C8H7NS/c9-7-10-6-8-4-2-1-3-5-8/h1-5H,6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.4946 kcal/mol

Physical Properties
Molecular Weight: 149.217 g/mol	logS: -2.78365	SlogP: 2.66728	Reactive groups: 0

Topological Properties
Globularity: 0.0427307	Sterimol/B1: 2.64604	Sterimol/B2: 3.18841	Sterimol/B3: 3.6175
Sterimol/B4: 3.61755	Sterimol/L: 12.374

Surface and Volume Properties
Accessible surface: 345.368	Positive charged surface: 168.371	Negative charged surface: 176.997	Volume: 149.875
Hydrophobic surface: 216.972	Hydrophilic surface: 128.396

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.