MMsINC Database Search


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MMsINC code: MMs02878687

Type: Neutral
Formula: C₁₄H₁₄S

SMILES:

S(Cc1ccc(cc1)C)c1ccccc1

InChI:

InChI=1/C14H14S/c1-12-7-9-13(10-8-12)11-15-14-5-3-2-4-6-14/h2-10H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.518 kcal/mol

Physical Properties
Molecular Weight: 214.332 g/mol	logS: -4.6481	SlogP: 4.55372	Reactive groups: 0

Topological Properties
Globularity: 0.0616045	Sterimol/B1: 3.61722	Sterimol/B2: 3.61835	Sterimol/B3: 3.71888
Sterimol/B4: 4.0267	Sterimol/L: 15.4677

Surface and Volume Properties
Accessible surface: 458.435	Positive charged surface: 246.245	Negative charged surface: 212.19	Volume: 224.5
Hydrophobic surface: 424.266	Hydrophilic surface: 34.169

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.