MMsINC Database Search


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MMsINC code: MMs02856484

Type: Neutral
Formula: C₈H₁₁NS

SMILES:

S(CNc1ccccc1)C

InChI:

InChI=1/C8H11NS/c1-10-7-9-8-5-3-2-4-6-8/h2-6,9H,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.7234 kcal/mol

Physical Properties
Molecular Weight: 153.249 g/mol	logS: -1.87872	SlogP: 2.419	Reactive groups: 0

Topological Properties
Globularity: 0.0740335	Sterimol/B1: 2.39184	Sterimol/B2: 3.45624	Sterimol/B3: 3.78306
Sterimol/B4: 4.00083	Sterimol/L: 11.6623

Surface and Volume Properties
Accessible surface: 359.053	Positive charged surface: 205.932	Negative charged surface: 153.121	Volume: 160.5
Hydrophobic surface: 293.552	Hydrophilic surface: 65.501

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.