MMsINC Database Search


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MMsINC code: MMs02395152

Type: Neutral
Formula: C₈H₁₁NS

SMILES:

SCCNc1ccccc1

InChI:

InChI=1/C8H11NS/c10-7-6-9-8-4-2-1-3-5-8/h1-5,9-10H,6-7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.7537 kcal/mol

Physical Properties
Molecular Weight: 153.249 g/mol	logS: -2.1698	SlogP: 2.0283	Reactive groups: 1

Topological Properties
Globularity: 0.0196456	Sterimol/B1: 2.37427	Sterimol/B2: 2.37647	Sterimol/B3: 3.50647
Sterimol/B4: 4.22569	Sterimol/L: 12.6974

Surface and Volume Properties
Accessible surface: 362.88	Positive charged surface: 213.824	Negative charged surface: 149.056	Volume: 158.25
Hydrophobic surface: 289.532	Hydrophilic surface: 73.348

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.