MMsINC Database Search


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MMsINC code: MMs02375807

Type: Neutral
Formula: C₉H₈S

SMILES:

S1CC(=C1)c1ccccc1

InChI:

InChI=1/C9H8S/c1-2-4-8(5-3-1)9-6-10-7-9/h1-6H,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.7104 kcal/mol

Physical Properties
Molecular Weight: 148.229 g/mol	logS: -2.78132	SlogP: 2.7743	Reactive groups: 0

Topological Properties
Globularity: 0.104399	Sterimol/B1: 3.2009	Sterimol/B2: 3.32051	Sterimol/B3: 3.55945
Sterimol/B4: 3.68764	Sterimol/L: 11.296

Surface and Volume Properties
Accessible surface: 340.128	Positive charged surface: 133.156	Negative charged surface: 168.83	Volume: 150.75
Hydrophobic surface: 270.825	Hydrophilic surface: 69.303

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.