MMsINC Database Search


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MMsINC code: MMs02998363

Type: Neutral
Formula: C₁₄H₁₄S

SMILES:

S(C(C)c1ccccc1)c1ccccc1

InChI:

InChI=1/C14H14S/c1-12(13-8-4-2-5-9-13)15-14-10-6-3-7-11-14/h2-12H,1H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3261 kcal/mol

Physical Properties
Molecular Weight: 214.332 g/mol	logS: -4.50139	SlogP: 4.6354	Reactive groups: 0

Topological Properties
Globularity: 0.0852598	Sterimol/B1: 2.43796	Sterimol/B2: 2.81277	Sterimol/B3: 4.0113
Sterimol/B4: 5.17593	Sterimol/L: 14.4581

Surface and Volume Properties
Accessible surface: 449.127	Positive charged surface: 235.315	Negative charged surface: 213.812	Volume: 225.125
Hydrophobic surface: 403.457	Hydrophilic surface: 45.67

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.