MMsINC Database Search


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MMsINC code: MMs02880884

Type: Neutral
Formula: C₁₂H₁₂S

SMILES:

S(Cc1cc2c(cc1)cccc2)C

InChI:

InChI=1/C12H12S/c1-13-9-10-6-7-11-4-2-3-5-12(11)8-10/h2-8H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.3089 kcal/mol

Physical Properties
Molecular Weight: 188.294 g/mol	logS: -4.2282	SlogP: 3.9692	Reactive groups: 0

Topological Properties
Globularity: 0.0300581	Sterimol/B1: 2.64108	Sterimol/B2: 3.23048	Sterimol/B3: 3.7008
Sterimol/B4: 4.76705	Sterimol/L: 13.5742

Surface and Volume Properties
Accessible surface: 407.499	Positive charged surface: 218.269	Negative charged surface: 177.738	Volume: 194.75
Hydrophobic surface: 365.383	Hydrophilic surface: 42.116

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.