MMsINC Database Search


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MMsINC code: MMs02986681

Type: Neutral
Formula: C₁₄H₁₂S

SMILES:

S1Cc2c(-c3c(C1)cccc3)cccc2

InChI:

InChI=1/C14H12S/c1-3-7-13-11(5-1)9-15-10-12-6-2-4-8-14(12)13/h1-8H,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1635 kcal/mol

Physical Properties
Molecular Weight: 212.316 g/mol	logS: -4.8991	SlogP: 4.6332	Reactive groups: 0

Topological Properties
Globularity: 0.154908	Sterimol/B1: 3.1876	Sterimol/B2: 3.42694	Sterimol/B3: 3.48311
Sterimol/B4: 5.47565	Sterimol/L: 12.1432

Surface and Volume Properties
Accessible surface: 405.836	Positive charged surface: 225.798	Negative charged surface: 177.507	Volume: 213.75
Hydrophobic surface: 344.542	Hydrophilic surface: 61.294

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.