MMsINC Database Search


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MMsINC code: MMs02378789

Type: Neutral
Formula: C₁₅H₁₂S

SMILES:

S1C=Cc2c(cccc2)C1c1ccccc1

InChI:

InChI=1/C15H12S/c1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15/h1-11,15H/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8379 kcal/mol

Physical Properties
Molecular Weight: 224.327 g/mol	logS: -4.51319	SlogP: 4.589	Reactive groups: 0

Topological Properties
Globularity: 0.215982	Sterimol/B1: 2.23887	Sterimol/B2: 4.20104	Sterimol/B3: 4.65051
Sterimol/B4: 5.93367	Sterimol/L: 11.6648

Surface and Volume Properties
Accessible surface: 426.155	Positive charged surface: 212.259	Negative charged surface: 213.897	Volume: 224.875
Hydrophobic surface: 382.435	Hydrophilic surface: 43.72

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.