MMsINC Database Search


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MMsINC code: MMs00009243

Type: Neutral
Formula: C₉H₈S

SMILES:

s1c2c(cc1C)cccc2

InChI:

InChI=1/C9H8S/c1-7-6-8-4-2-3-5-9(8)10-7/h2-6H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.7932 kcal/mol

Physical Properties
Molecular Weight: 148.229 g/mol	logS: -3.1987	SlogP: 3.20972	Reactive groups: 0

Topological Properties
Globularity: 0.0134788	Sterimol/B1: 2.19178	Sterimol/B2: 2.512	Sterimol/B3: 3.81987
Sterimol/B4: 4.03042	Sterimol/L: 10.7815

Surface and Volume Properties
Accessible surface: 333.931	Positive charged surface: 167.113	Negative charged surface: 160.951	Volume: 149.375
Hydrophobic surface: 333.931	Hydrophilic surface: 0

Pharmacophoric Properties
Hydrogen bond donors: 0	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.